6,13-diphenylpentacene

C34H22 — CID 11201250

IUPAC6,13-diphenylpentacene
SMILESc1ccc(-c2c3cc4ccccc4cc3c(-c3ccccc3)c3cc4ccccc4cc23)cc1
InChIInChI=1S/C34H22/c1-3-11-23(12-4-1)33-29-19-25-15-7-9-17-27(25)21-31(29)34(24-13-5-2-6-14-24)32-22-28-18-10-8-16-26(28)20-30(32)33/h1-22H
InChIKeyPFCSVQKCECNEAZ-UHFFFAOYSA-N
MW430.55 g/mol
LogP9.63
Rot. Bonds2

About 6,13-diphenylpentacene

6,13-diphenylpentacene (PubChem CID 11201250) has the molecular formula C34H22 and a molecular weight of 430.55 g/mol. Its IUPAC name is 6,13-diphenylpentacene.

Molecular Properties

Compound Name6,13-diphenylpentacene
PubChem CID11201250
Molecular FormulaC34H22
Molecular Weight430.55 g/mol
Exact Mass430.17
IUPAC Name6,13-diphenylpentacene
SMILESc1ccc(-c2c3cc4ccccc4cc3c(-c3ccccc3)c3cc4ccccc4cc23)cc1
InChIInChI=1S/C34H22/c1-3-11-23(12-4-1)33-29-19-25-15-7-9-17-27(25)21-31(29)34(24-13-5-2-6-14-24)32-22-28-18-10-8-16-26(28)20-30(32)33/h1-22H
InChIKeyPFCSVQKCECNEAZ-UHFFFAOYSA-N
XLogP9.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 59.63
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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Frequently Asked Questions

What is the IUPAC name of 6,13-diphenylpentacene?
The IUPAC name of 6,13-diphenylpentacene (CID 11201250) is 6,13-diphenylpentacene.
What is the SMILES notation for 6,13-diphenylpentacene?
The canonical SMILES for 6,13-diphenylpentacene is c1ccc(-c2c3cc4ccccc4cc3c(-c3ccccc3)c3cc4ccccc4cc23)cc1.
What is the InChIKey of 6,13-diphenylpentacene?
The InChIKey is PFCSVQKCECNEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22/c1-3-11-23(12-4-1)33-29-19-25-15-7-9-17-27(25)21-31(29)34(24-13-5-2-6-14-24)32-22-28-18-10-8-16-26(28)20-30(32)33/h1-22H.
What are the key properties of 6,13-diphenylpentacene?
6,13-diphenylpentacene has a molecular weight of 430.55 g/mol, XLogP of 9.63, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-diphenylpentacene is sourced from PubChem (CID 11201250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).