1,4,8,11-tetraphenylpentacene

C46H30 — CID 102295223

IUPAC1,4,8,11-tetraphenylpentacene
SMILESc1ccc(-c2ccc(-c3ccccc3)c3cc4cc5cc6c(-c7ccccc7)ccc(-c7ccccc7)c6cc5cc4cc23)cc1
InChIInChI=1S/C46H30/c1-5-13-31(14-6-1)39-21-22-40(32-15-7-2-8-16-32)44-28-36-26-38-30-46-42(34-19-11-4-12-20-34)24-23-41(33-17-9-3-10-18-33)45(46)29-37(38)25-35(36)27-43(39)44/h1-30H
InChIKeyOQAQLZMENSAWPZ-UHFFFAOYSA-N
MW582.75 g/mol
LogP12.97
Rot. Bonds4

About 1,4,8,11-tetraphenylpentacene

1,4,8,11-tetraphenylpentacene (PubChem CID 102295223) has the molecular formula C46H30 and a molecular weight of 582.75 g/mol. Its IUPAC name is 1,4,8,11-tetraphenylpentacene.

Molecular Properties

Compound Name1,4,8,11-tetraphenylpentacene
PubChem CID102295223
Molecular FormulaC46H30
Molecular Weight582.75 g/mol
Exact Mass582.23
IUPAC Name1,4,8,11-tetraphenylpentacene
SMILESc1ccc(-c2ccc(-c3ccccc3)c3cc4cc5cc6c(-c7ccccc7)ccc(-c7ccccc7)c6cc5cc4cc23)cc1
InChIInChI=1S/C46H30/c1-5-13-31(14-6-1)39-21-22-40(32-15-7-2-8-16-32)44-28-36-26-38-30-46-42(34-19-11-4-12-20-34)24-23-41(33-17-9-3-10-18-33)45(46)29-37(38)25-35(36)27-43(39)44/h1-30H
InChIKeyOQAQLZMENSAWPZ-UHFFFAOYSA-N
XLogP12.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(2,4-diphenylphenyl)tetracene
CID 165170400
hydron;1-phenylanthracene
CID 174351162
1,2-diphenylpentacene
CID 22247158
1,6-dinaphthalen-2-yl-4-phenylnaphthalene
CID 159069620
2-phenylanthracen-1-ol
CID 54315343
6,7-dimethoxy-1,4-diphenylnaphthalene
CID 134090814
1-(2-phenylphenyl)anthracene
CID 21435778
5-phenylnaphthalene-2,3-diol
CID 21407140
1,6-bis(4-phenylnaphthalen-1-yl)-3,8-bis(2-phenylphenyl)pyrene
CID 59391228
2-(1,3-diphenylanthracen-2-yl)-1,3-diphenylanthracene
CID 173204164
2-deuterio-1-phenylanthracene
CID 162719950
2-(4-phenylnaphthalen-1-yl)pyrene
CID 140737016

Frequently Asked Questions

What is the IUPAC name of 1,4,8,11-tetraphenylpentacene?
The IUPAC name of 1,4,8,11-tetraphenylpentacene (CID 102295223) is 1,4,8,11-tetraphenylpentacene.
What is the SMILES notation for 1,4,8,11-tetraphenylpentacene?
The canonical SMILES for 1,4,8,11-tetraphenylpentacene is c1ccc(-c2ccc(-c3ccccc3)c3cc4cc5cc6c(-c7ccccc7)ccc(-c7ccccc7)c6cc5cc4cc23)cc1.
What is the InChIKey of 1,4,8,11-tetraphenylpentacene?
The InChIKey is OQAQLZMENSAWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30/c1-5-13-31(14-6-1)39-21-22-40(32-15-7-2-8-16-32)44-28-36-26-38-30-46-42(34-19-11-4-12-20-34)24-23-41(33-17-9-3-10-18-33)45(46)29-37(38)25-35(36)27-43(39)44/h1-30H.
What are the key properties of 1,4,8,11-tetraphenylpentacene?
1,4,8,11-tetraphenylpentacene has a molecular weight of 582.75 g/mol, XLogP of 12.97, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8,11-tetraphenylpentacene is sourced from PubChem (CID 102295223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).