3,3'-(5'-(3-(Pyridin-3-yl)phenyl)-[1,1':3',1''-terphenyl]-3,3''-diyl)dipyridine

Introduction

CAS No. :	921205-03-0	MDL No. :	MFCD16621131
Formula :	C39H27N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CINYXYWQPZSTOT-UHFFFAOYSA-N
M.W :	537.65	Pubchem ID :	51358305
Synonyms :
UV :	254 nm (in CH2Cl2)
FL :	353 nm (in CH2Cl2)	Materials Type :	Other OLED Materials

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	42
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	172.44
TPSA :	38.67 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.42
Log Po/w (XLOGP3) :	8.47
Log Po/w (WLOGP) :	9.87
Log Po/w (MLOGP) :	5.24
Log Po/w (SILICOS-IT) :	9.5
Consensus Log Po/w :	7.5

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.85
Solubility :	0.000000753 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.15
Solubility :	0.000000378 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-16.16
Solubility :	0.0 mg/ml ; 6.95e-17 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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