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CAS 1835723-12-0 4,4′,4”,4”’,4””,4””’-(9,10-dihydro-9,10-[1,2]benzenoanthracene-2,3,6,7,14,15-hexayl)hexabenzaldehyde molecular structure lightbox
CAS RN: 1835723-12-0

4,4′,4”,4”’,4””,4””’-(9,10-dihydro-9,10-[1,2]benzenoanthracene-2,3,6,7,14,15-hexayl)hexabenzaldehyde

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7 package records5 with current stock2 grade groups
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  • Product code: LIND887577
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1835723-12-0 / 4-[5,11,12,17,18-pentakis(4-formylphenyl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl]benzaldehyde

Standard CAS: 1835723-12-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1835723-12-0
Multi CAS
No
Molecular Formula
C62H38O6
Molecular Weight
879.000000
Exact Mass
878.266839
SMILES
C1=CC(=CC=C1C=O)C2=CC3=C(C=C2C4=CC=C(C=C4)C=O)C5C6=C(C3C7=C5C=C(C(=C7)C8=CC=C(C=C8)C=O)C9=CC=C(C=C9)C=O)C=C(C(=C6)C1=CC=C(C=C1)C=O)C1=CC=C(C=C1)C=O
InChI
InChI=1S/C62H38O6/c63-31-37-1-13-43(14-2-37)49-25-55-56(26-50(49)44-15-3-38(32-64)4-16-44)62-59-29-53(47-21-9-41(35-67)10-22-47)51(45-17-5-39(33-65)6-18-45)27-57(59)61(55)58-28-52(46-19-7-40(34-66)8-20-46)54(30-60(58)62)48-23-11-42(36-68)12-24-48/h1-36,61-62H
InChIKey
MQGKNQOUTIRYHO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
68
Aromatic heavy atom count
54
Fraction Csp3
0.03
Rotatable bonds
12
H-bond acceptors
6
Molar refractivity
266.16
TPSA
102.42

LogP / Solubility

WLOGP
13.55
MLOGP
12.01
XLogP3
11.4
Consensus LogP
12.32
Log S (ESOL)
-13.62
Class (ESOL)
Insoluble
Log S (Ali)
-16.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.06
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.54

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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