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CAS 1254039-84-3 6,13-di-biphenyl-4-yl-pentacene/DBPenta molecular structure lightbox
CAS RN: 1254039-84-3

6,13-di-biphenyl-4-yl-pentacene/DBPenta

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Batchno.20250801 1g Out of stock Inquiry
  • Product code: starshine_CAS1254039-84-3
  • Purity/Analytical Methods: >99.0%
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1254039-84-3 / 6,13-bis(4-phenylphenyl)pentacene

Standard CAS: 1254039-84-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1254039-84-3
Multi CAS
No
Molecular Formula
C46H30
Molecular Weight
582.700000
Exact Mass
582.234751
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=C4C=C5C=CC=CC5=CC4=C(C6=CC7=CC=CC=C7C=C63)C8=CC=C(C=C8)C9=CC=CC=C9
InChI
InChI=1S/C46H30/c1-3-11-31(12-4-1)33-19-23-35(24-20-33)45-41-27-37-15-7-9-17-39(37)29-43(41)46(44-30-40-18-10-8-16-38(40)28-42(44)45)36-25-21-34(22-26-36)32-13-5-2-6-14-32/h1-30H
InChIKey
PZPCFCMBWVLRFR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
46
Rotatable bonds
4
Molar refractivity
198.21
TPSA
0.0000

LogP / Solubility

WLOGP
12.97
MLOGP
11.46
XLogP3
13.4
Consensus LogP
12.61
Log S (ESOL)
-12.1
Class (ESOL)
Insoluble
Log S (Ali)
-13.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.69
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)
2.93

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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