9-[3-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole

C49H31BrN4 — CID 58500867

IUPAC9-[3-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole
SMILESBrc1cc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc(-c2nc3ccccc3n2-c2ccccc2)c1
InChIInChI=1S/C49H31BrN4/c50-35-27-32(26-34(28-35)49-51-43-20-8-13-25-48(43)54(49)36-14-2-1-3-15-36)33-29-37(52-44-21-9-4-16-39(44)40-17-5-10-22-45(40)52)31-38(30-33)53-46-23-11-6-18-41(46)42-19-7-12-24-47(42)53/h1-31H
InChIKeyCMWPRUBXUWQOLX-UHFFFAOYSA-N
MW755.72 g/mol
LogP13.32
Rot. Bonds5

About 9-[3-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole

9-[3-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole (PubChem CID 58500867) has the molecular formula C49H31BrN4 and a molecular weight of 755.72 g/mol. Its IUPAC name is 9-[3-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole.

Molecular Properties

Compound Name9-[3-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole
PubChem CID58500867
Molecular FormulaC49H31BrN4
Molecular Weight755.72 g/mol
Exact Mass754.17
IUPAC Name9-[3-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole
SMILESBrc1cc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc(-c2nc3ccccc3n2-c2ccccc2)c1
InChIInChI=1S/C49H31BrN4/c50-35-27-32(26-34(28-35)49-51-43-20-8-13-25-48(43)54(49)36-14-2-1-3-15-36)33-29-37(52-44-21-9-4-16-39(44)40-17-5-10-22-45(40)52)31-38(30-33)53-46-23-11-6-18-41(46)42-19-7-12-24-47(42)53/h1-31H
InChIKeyCMWPRUBXUWQOLX-UHFFFAOYSA-N
XLogP13.32
TPSA27.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.72
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole?
The IUPAC name of 9-[3-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole (CID 58500867) is 9-[3-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole.
What is the SMILES notation for 9-[3-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole?
The canonical SMILES for 9-[3-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole is Brc1cc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc(-c2nc3ccccc3n2-c2ccccc2)c1.
What is the InChIKey of 9-[3-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole?
The InChIKey is CMWPRUBXUWQOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31BrN4/c50-35-27-32(26-34(28-35)49-51-43-20-8-13-25-48(43)54(49)36-14-2-1-3-15-36)33-29-37(52-44-21-9-4-16-39(44)40-17-5-10-22-45(40)52)31-38(30-33)53-46-23-11-6-18-41(46)42-19-7-12-24-47(42)53/h1-31H.
What are the key properties of 9-[3-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole?
9-[3-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole has a molecular weight of 755.72 g/mol, XLogP of 13.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[3-bromo-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole is sourced from PubChem (CID 58500867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).