9-benzo[a]anthracen-9-ylbenzo[a]anthracene

C36H22 — CID 123664298

IUPAC9-benzo[a]anthracen-9-ylbenzo[a]anthracene
SMILESc1ccc2c(c1)ccc1cc3cc(-c4ccc5cc6c(ccc7ccccc76)cc5c4)ccc3cc12
InChIInChI=1S/C36H22/c1-3-7-33-23(5-1)9-15-29-19-31-17-25(11-13-27(31)21-35(29)33)26-12-14-28-22-36-30(20-32(28)18-26)16-10-24-6-2-4-8-34(24)36/h1-22H
InChIKeyRBLARWWKAODVDC-UHFFFAOYSA-N
MW454.57 g/mol
LogP10.27
Rot. Bonds1

About 9-benzo[a]anthracen-9-ylbenzo[a]anthracene

9-benzo[a]anthracen-9-ylbenzo[a]anthracene (PubChem CID 123664298) has the molecular formula C36H22 and a molecular weight of 454.57 g/mol. Its IUPAC name is 9-benzo[a]anthracen-9-ylbenzo[a]anthracene.

Molecular Properties

Compound Name9-benzo[a]anthracen-9-ylbenzo[a]anthracene
PubChem CID123664298
Molecular FormulaC36H22
Molecular Weight454.57 g/mol
Exact Mass454.17
IUPAC Name9-benzo[a]anthracen-9-ylbenzo[a]anthracene
SMILESc1ccc2c(c1)ccc1cc3cc(-c4ccc5cc6c(ccc7ccccc76)cc5c4)ccc3cc12
InChIInChI=1S/C36H22/c1-3-7-33-23(5-1)9-15-29-19-31-17-25(11-13-27(31)21-35(29)33)26-12-14-28-22-36-30(20-32(28)18-26)16-10-24-6-2-4-8-34(24)36/h1-22H
InChIKeyRBLARWWKAODVDC-UHFFFAOYSA-N
XLogP10.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-benzo[a]anthracen-9-ylbenzo[a]anthracene?
The IUPAC name of 9-benzo[a]anthracen-9-ylbenzo[a]anthracene (CID 123664298) is 9-benzo[a]anthracen-9-ylbenzo[a]anthracene.
What is the SMILES notation for 9-benzo[a]anthracen-9-ylbenzo[a]anthracene?
The canonical SMILES for 9-benzo[a]anthracen-9-ylbenzo[a]anthracene is c1ccc2c(c1)ccc1cc3cc(-c4ccc5cc6c(ccc7ccccc76)cc5c4)ccc3cc12.
What is the InChIKey of 9-benzo[a]anthracen-9-ylbenzo[a]anthracene?
The InChIKey is RBLARWWKAODVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22/c1-3-7-33-23(5-1)9-15-29-19-31-17-25(11-13-27(31)21-35(29)33)26-12-14-28-22-36-30(20-32(28)18-26)16-10-24-6-2-4-8-34(24)36/h1-22H.
What are the key properties of 9-benzo[a]anthracen-9-ylbenzo[a]anthracene?
9-benzo[a]anthracen-9-ylbenzo[a]anthracene has a molecular weight of 454.57 g/mol, XLogP of 10.27, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzo[a]anthracen-9-ylbenzo[a]anthracene is sourced from PubChem (CID 123664298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).