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CAS 112078-00-9 Anthra[2,1,9-def:6,5,10-d’e’f’]diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis[2,6-bis(1-methylethyl)phenyl]-5,6,12,13-tetrachloro- molecular structure lightbox
CAS RN: 112078-00-9

Anthra[2,1,9-def:6,5,10-d’e’f’]diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis[2,6-bis(1-methylethyl)phenyl]-5,6,12,13-tetrachloro-

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112078-00-9 / 11,14,22,26-tetrachloro-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

2,9-Bis(2,6-bis(1-methylethyl)phenyl)-5,6,12,13-tetrachloroanthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone | 2,9-Bis[2,6-bis(1-methylethyl)phenyl]-5,6,12,13-tetrachloroanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone | RefChem:248990

Standard CAS: 112078-00-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
112078-00-9
Multi CAS
No
Molecular Formula
C48H38Cl4N2O4
Molecular Weight
848.600000
Exact Mass
848.155618
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)N2C(=O)C3=CC(=C4C5=C(C=C6C7=C5C(=C(C=C7C(=O)N(C6=O)C8=C(C=CC=C8C(C)C)C(C)C)Cl)C9=C(C=C(C3=C49)C2=O)Cl)Cl)Cl
InChI
InChI=1S/C48H38Cl4N2O4/c1-19(2)23-11-9-12-24(20(3)4)43(23)53-45(55)27-15-31(49)37-39-33(51)17-29-36-30(48(58)54(47(29)57)44-25(21(5)6)13-10-14-26(44)22(7)8)18-34(52)40(42(36)39)38-32(50)16-28(46(53)56)35(27)41(37)38/h9-22H,1-8H3
InChIKey
LELHJBGISZKCNW-UHFFFAOYSA-N
Synonyms
2,9-Bis(2,6-bis(1-methylethyl)phenyl)-5,6,12,13-tetrachloroanthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone 2,9-Bis[2,6-bis(1-methylethyl)phenyl]-5,6,12,13-tetrachloroanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone RefChem:248990 5,6,12,13-Tetrachloro-2,9-bis(2,6-diisopropylphenyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone SCHEMBL3100662

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
32
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
239.21
TPSA
74.76

LogP / Solubility

WLOGP
14.45
MLOGP
12.79
XLogP3
13.8
Consensus LogP
13.68
Log S (ESOL)
-14.21
Class (ESOL)
Insoluble
Log S (Ali)
-16.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.36

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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