CAS 82531-03-1 N,N’-Bis(2-ethylhexyl)-3,4,9,10-perylenetetracarboxylic Diimide molecular structure

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CAS RN: 82531-03-1

N,N’-Bis(2-ethylhexyl)-3,4,9,10-perylenetetracarboxylic Diimide

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4 package records2 with current stock3 grade groups

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Batchno.20260102	50mg	Out of stock	5-7 business days	Inquiry

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Product code: ICTB4343
Purity/Analytical Methods: >98.0%(HPLC)(N)

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82531-03-1 / 7,18-bis(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

Standard CAS: 82531-03-1 Multi CAS: Yes

Basic Information Computed Properties

Basic Information

CAS

82531-03-1

Multi CAS

Yes

Molecular Formula

C40H42N2O4

Molecular Weight

614.800000

Exact Mass

614.314458

InChI

InChI=1S/C40H42N2O4/c1-5-9-11-23(7-3)21-41-37(43)29-17-13-25-27-15-19-31-36-32(40(46)42(39(31)45)22-24(8-4)12-10-6-2)20-16-28(34(27)36)26-14-18-30(38(41)44)35(29)33(25)26/h13-20,23-24H,5-12,21-22H2,1-4H3

InChIKey

WEHOVFLILUDUKQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.4

Rotatable bonds

H-bond acceptors

Molar refractivity

185

TPSA

74.76

LogP / Solubility

WLOGP

9.36

MLOGP

8.29

XLogP3

Consensus LogP

9.22

Log S (ESOL)

-9.08

Class (ESOL)

Insoluble

Log S (Ali)

-11.36

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-12.87

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

0.18

Drug-likeness / Medicinal Chemistry

Lipinski

Ghose

Veber

Egan

Muegge

Bioavailability score

0.17

Brenk alerts

Leadlikeness

Synthetic Accessibility

N,N’-Bis(2-ethylhexyl)-3,4,9,10-perylenetetracarboxylic Diimide

Product Availability

82531-03-1 / 7,18-bis(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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