2-[4-(12-bromochrysen-6-yl)phenyl]-1-phenylbenzimidazole

C37H23BrN2 — CID 58454099

IUPAC2-[4-(12-bromochrysen-6-yl)phenyl]-1-phenylbenzimidazole
SMILESBrc1cc2c3ccccc3c(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cc2c2ccccc12
InChIInChI=1S/C37H23BrN2/c38-34-23-33-28-13-5-4-12-27(28)31(22-32(33)29-14-6-7-15-30(29)34)24-18-20-25(21-19-24)37-39-35-16-8-9-17-36(35)40(37)26-10-2-1-3-11-26/h1-23H
InChIKeyYEQZIAKPRFEGSG-UHFFFAOYSA-N
MW575.51 g/mol
LogP10.58
Rot. Bonds3

About 2-[4-(12-bromochrysen-6-yl)phenyl]-1-phenylbenzimidazole

2-[4-(12-bromochrysen-6-yl)phenyl]-1-phenylbenzimidazole (PubChem CID 58454099) has the molecular formula C37H23BrN2 and a molecular weight of 575.51 g/mol. Its IUPAC name is 2-[4-(12-bromochrysen-6-yl)phenyl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[4-(12-bromochrysen-6-yl)phenyl]-1-phenylbenzimidazole
PubChem CID58454099
Molecular FormulaC37H23BrN2
Molecular Weight575.51 g/mol
Exact Mass574.10
IUPAC Name2-[4-(12-bromochrysen-6-yl)phenyl]-1-phenylbenzimidazole
SMILESBrc1cc2c3ccccc3c(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cc2c2ccccc12
InChIInChI=1S/C37H23BrN2/c38-34-23-33-28-13-5-4-12-27(28)31(22-32(33)29-14-6-7-15-30(29)34)24-18-20-25(21-19-24)37-39-35-16-8-9-17-36(35)40(37)26-10-2-1-3-11-26/h1-23H
InChIKeyYEQZIAKPRFEGSG-UHFFFAOYSA-N
XLogP10.58
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.51
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(12-bromochrysen-6-yl)phenyl]-1-phenylbenzimidazole?
The IUPAC name of 2-[4-(12-bromochrysen-6-yl)phenyl]-1-phenylbenzimidazole (CID 58454099) is 2-[4-(12-bromochrysen-6-yl)phenyl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[4-(12-bromochrysen-6-yl)phenyl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[4-(12-bromochrysen-6-yl)phenyl]-1-phenylbenzimidazole is Brc1cc2c3ccccc3c(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cc2c2ccccc12.
What is the InChIKey of 2-[4-(12-bromochrysen-6-yl)phenyl]-1-phenylbenzimidazole?
The InChIKey is YEQZIAKPRFEGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23BrN2/c38-34-23-33-28-13-5-4-12-27(28)31(22-32(33)29-14-6-7-15-30(29)34)24-18-20-25(21-19-24)37-39-35-16-8-9-17-36(35)40(37)26-10-2-1-3-11-26/h1-23H.
What are the key properties of 2-[4-(12-bromochrysen-6-yl)phenyl]-1-phenylbenzimidazole?
2-[4-(12-bromochrysen-6-yl)phenyl]-1-phenylbenzimidazole has a molecular weight of 575.51 g/mol, XLogP of 10.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(12-bromochrysen-6-yl)phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 58454099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).