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CAS 156244-98-3 2-Hydroxy-3,6,7,10,11-pentakis(hexyloxy)triphenylene molecular structure lightbox
CAS RN: 156244-98-3

2-Hydroxy-3,6,7,10,11-pentakis(hexyloxy)triphenylene

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Batch No.PackageAvailabilityInquiry
Batchno.20250310 50mg Out of stock Inquiry
  • Product code: ICTH1677
  • Purity/Analytical Methods: >96.0%(HPLC)
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156244-98-3 / 3,6,7,10,11-pentahexoxytriphenylen-2-ol

Standard CAS: 156244-98-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
156244-98-3
Multi CAS
No
Molecular Formula
C48H72O6
Molecular Weight
745.100000
Exact Mass
744.532890
SMILES
CCCCCCOC1=C(C=C2C(=C1)C3=CC(=C(C=C3C4=CC(=C(C=C24)OCCCCCC)OCCCCCC)OCCCCCC)OCCCCCC)O
InChI
InChI=1S/C48H72O6/c1-6-11-16-21-26-50-44-32-38-37(31-43(44)49)39-33-45(51-27-22-17-12-7-2)47(53-29-24-19-14-9-4)35-41(39)42-36-48(54-30-25-20-15-10-5)46(34-40(38)42)52-28-23-18-13-8-3/h31-36,49H,6-30H2,1-5H3
InChIKey
IUYYUSKHZOXORT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
18
Fraction Csp3
0.62
Rotatable bonds
30
H-bond acceptors
6
H-bond donors
1
Molar refractivity
228.81
TPSA
66.38

LogP / Solubility

WLOGP
14.65
MLOGP
12.96
XLogP3
16
Consensus LogP
14.54
Log S (ESOL)
-11.95
Class (ESOL)
Insoluble
Log S (Ali)
-16.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.26
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
3.13

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
4.5

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