2-(4-bromophenyl)-1-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzimidazole

C43H27BrN2 — CID 122615819

IUPAC2-(4-bromophenyl)-1-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzimidazole
SMILESBrc1ccc(-c2nc3ccccc3n2-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)cc2)cc1
InChIInChI=1S/C43H27BrN2/c44-31-24-20-30(21-25-31)43-45-39-18-7-8-19-40(39)46(43)32-26-22-29(23-27-32)41-35-13-3-5-15-37(35)42(38-16-6-4-14-36(38)41)34-17-9-11-28-10-1-2-12-33(28)34/h1-27H
InChIKeyJXPNBVDZCUHHOL-UHFFFAOYSA-N
MW651.61 g/mol
LogP12.25
Rot. Bonds4

About 2-(4-bromophenyl)-1-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzimidazole

2-(4-bromophenyl)-1-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzimidazole (PubChem CID 122615819) has the molecular formula C43H27BrN2 and a molecular weight of 651.61 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzimidazole
PubChem CID122615819
Molecular FormulaC43H27BrN2
Molecular Weight651.61 g/mol
Exact Mass650.14
IUPAC Name2-(4-bromophenyl)-1-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzimidazole
SMILESBrc1ccc(-c2nc3ccccc3n2-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)cc2)cc1
InChIInChI=1S/C43H27BrN2/c44-31-24-20-30(21-25-31)43-45-39-18-7-8-19-40(39)46(43)32-26-22-29(23-27-32)41-35-13-3-5-15-37(35)42(38-16-6-4-14-36(38)41)34-17-9-11-28-10-1-2-12-33(28)34/h1-27H
InChIKeyJXPNBVDZCUHHOL-UHFFFAOYSA-N
XLogP12.25
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.61
LogP ≤ 512.25
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-(4-bromophenyl)-1-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzimidazole?
The IUPAC name of 2-(4-bromophenyl)-1-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzimidazole (CID 122615819) is 2-(4-bromophenyl)-1-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzimidazole.
What is the SMILES notation for 2-(4-bromophenyl)-1-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzimidazole?
The canonical SMILES for 2-(4-bromophenyl)-1-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzimidazole is Brc1ccc(-c2nc3ccccc3n2-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)cc2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzimidazole?
The InChIKey is JXPNBVDZCUHHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27BrN2/c44-31-24-20-30(21-25-31)43-45-39-18-7-8-19-40(39)46(43)32-26-22-29(23-27-32)41-35-13-3-5-15-37(35)42(38-16-6-4-14-36(38)41)34-17-9-11-28-10-1-2-12-33(28)34/h1-27H.
What are the key properties of 2-(4-bromophenyl)-1-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzimidazole?
2-(4-bromophenyl)-1-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzimidazole has a molecular weight of 651.61 g/mol, XLogP of 12.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzimidazole is sourced from PubChem (CID 122615819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).