2-[3-[10-(4-bromophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole

C39H25BrN2 — CID 58037888

IUPAC2-[3-[10-(4-bromophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
SMILESBrc1ccc(-c2c3ccccc3c(-c3cccc(-c4nc5ccccc5n4-c4ccccc4)c3)c3ccccc23)cc1
InChIInChI=1S/C39H25BrN2/c40-29-23-21-26(22-24-29)37-31-15-4-6-17-33(31)38(34-18-7-5-16-32(34)37)27-11-10-12-28(25-27)39-41-35-19-8-9-20-36(35)42(39)30-13-2-1-3-14-30/h1-25H
InChIKeyJCUJMWIFZOXBIC-UHFFFAOYSA-N
MW601.55 g/mol
LogP11.10
Rot. Bonds4

About 2-[3-[10-(4-bromophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole

2-[3-[10-(4-bromophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole (PubChem CID 58037888) has the molecular formula C39H25BrN2 and a molecular weight of 601.55 g/mol. Its IUPAC name is 2-[3-[10-(4-bromophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[3-[10-(4-bromophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
PubChem CID58037888
Molecular FormulaC39H25BrN2
Molecular Weight601.55 g/mol
Exact Mass600.12
IUPAC Name2-[3-[10-(4-bromophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
SMILESBrc1ccc(-c2c3ccccc3c(-c3cccc(-c4nc5ccccc5n4-c4ccccc4)c3)c3ccccc23)cc1
InChIInChI=1S/C39H25BrN2/c40-29-23-21-26(22-24-29)37-31-15-4-6-17-33(31)38(34-18-7-5-16-32(34)37)27-11-10-12-28(25-27)39-41-35-19-8-9-20-36(35)42(39)30-13-2-1-3-14-30/h1-25H
InChIKeyJCUJMWIFZOXBIC-UHFFFAOYSA-N
XLogP11.10
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.55
LogP ≤ 511.10
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-(4-bromophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole?
The IUPAC name of 2-[3-[10-(4-bromophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole (CID 58037888) is 2-[3-[10-(4-bromophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[3-[10-(4-bromophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[3-[10-(4-bromophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole is Brc1ccc(-c2c3ccccc3c(-c3cccc(-c4nc5ccccc5n4-c4ccccc4)c3)c3ccccc23)cc1.
What is the InChIKey of 2-[3-[10-(4-bromophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole?
The InChIKey is JCUJMWIFZOXBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25BrN2/c40-29-23-21-26(22-24-29)37-31-15-4-6-17-33(31)38(34-18-7-5-16-32(34)37)27-11-10-12-28(25-27)39-41-35-19-8-9-20-36(35)42(39)30-13-2-1-3-14-30/h1-25H.
What are the key properties of 2-[3-[10-(4-bromophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole?
2-[3-[10-(4-bromophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole has a molecular weight of 601.55 g/mol, XLogP of 11.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[10-(4-bromophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 58037888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).