2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole

C33H21BrN2 — CID 58876089

IUPAC2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole
SMILESBrc1c2ccccc2c(-c2cccc(-c3nc4ccccc4n3-c3ccccc3)c2)c2ccccc12
InChIInChI=1S/C33H21BrN2/c34-32-27-17-6-4-15-25(27)31(26-16-5-7-18-28(26)32)22-11-10-12-23(21-22)33-35-29-19-8-9-20-30(29)36(33)24-13-2-1-3-14-24/h1-21H
InChIKeyVAYHOCGAPLPGPV-UHFFFAOYSA-N
MW525.45 g/mol
LogP9.43
Rot. Bonds3

About 2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole

2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole (PubChem CID 58876089) has the molecular formula C33H21BrN2 and a molecular weight of 525.45 g/mol. Its IUPAC name is 2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole
PubChem CID58876089
Molecular FormulaC33H21BrN2
Molecular Weight525.45 g/mol
Exact Mass524.09
IUPAC Name2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole
SMILESBrc1c2ccccc2c(-c2cccc(-c3nc4ccccc4n3-c3ccccc3)c2)c2ccccc12
InChIInChI=1S/C33H21BrN2/c34-32-27-17-6-4-15-25(27)31(26-16-5-7-18-28(26)32)22-11-10-12-23(21-22)33-35-29-19-8-9-20-30(29)36(33)24-13-2-1-3-14-24/h1-21H
InChIKeyVAYHOCGAPLPGPV-UHFFFAOYSA-N
XLogP9.43
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.45
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole?
The IUPAC name of 2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole (CID 58876089) is 2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole is Brc1c2ccccc2c(-c2cccc(-c3nc4ccccc4n3-c3ccccc3)c2)c2ccccc12.
What is the InChIKey of 2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole?
The InChIKey is VAYHOCGAPLPGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21BrN2/c34-32-27-17-6-4-15-25(27)31(26-16-5-7-18-28(26)32)22-11-10-12-23(21-22)33-35-29-19-8-9-20-30(29)36(33)24-13-2-1-3-14-24/h1-21H.
What are the key properties of 2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole?
2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole has a molecular weight of 525.45 g/mol, XLogP of 9.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(10-bromoanthracen-9-yl)phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 58876089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).