1-[3,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-9-yl]ethanone

C52H35N5O — CID 71268816

IUPAC1-[3,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-9-yl]ethanone
SMILESCC(=O)n1c2ccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cc2c2cc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)ccc21
InChIInChI=1S/C52H35N5O/c1-34(58)55-47-30-28-39(35-20-24-37(25-21-35)51-53-45-16-8-10-18-49(45)56(51)41-12-4-2-5-13-41)32-43(47)44-33-40(29-31-48(44)55)36-22-26-38(27-23-36)52-54-46-17-9-11-19-50(46)57(52)42-14-6-3-7-15-42/h2-33H,1H3
InChIKeyNIWKRHCYPYIVKB-UHFFFAOYSA-N
MW745.89 g/mol
LogP12.80
Rot. Bonds6

About 1-[3,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-9-yl]ethanone

1-[3,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-9-yl]ethanone (PubChem CID 71268816) has the molecular formula C52H35N5O and a molecular weight of 745.89 g/mol. Its IUPAC name is 1-[3,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-9-yl]ethanone.

Molecular Properties

Compound Name1-[3,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-9-yl]ethanone
PubChem CID71268816
Molecular FormulaC52H35N5O
Molecular Weight745.89 g/mol
Exact Mass745.28
IUPAC Name1-[3,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-9-yl]ethanone
SMILESCC(=O)n1c2ccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cc2c2cc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)ccc21
InChIInChI=1S/C52H35N5O/c1-34(58)55-47-30-28-39(35-20-24-37(25-21-35)51-53-45-16-8-10-18-49(45)56(51)41-12-4-2-5-13-41)32-43(47)44-33-40(29-31-48(44)55)36-22-26-38(27-23-36)52-54-46-17-9-11-19-50(46)57(52)42-14-6-3-7-15-42/h2-33H,1H3
InChIKeyNIWKRHCYPYIVKB-UHFFFAOYSA-N
XLogP12.80
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.89
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-9-yl]ethanone?
The IUPAC name of 1-[3,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-9-yl]ethanone (CID 71268816) is 1-[3,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-9-yl]ethanone.
What is the SMILES notation for 1-[3,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-9-yl]ethanone?
The canonical SMILES for 1-[3,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-9-yl]ethanone is CC(=O)n1c2ccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cc2c2cc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)ccc21.
What is the InChIKey of 1-[3,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-9-yl]ethanone?
The InChIKey is NIWKRHCYPYIVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N5O/c1-34(58)55-47-30-28-39(35-20-24-37(25-21-35)51-53-45-16-8-10-18-49(45)56(51)41-12-4-2-5-13-41)32-43(47)44-33-40(29-31-48(44)55)36-22-26-38(27-23-36)52-54-46-17-9-11-19-50(46)57(52)42-14-6-3-7-15-42/h2-33H,1H3.
What are the key properties of 1-[3,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-9-yl]ethanone?
1-[3,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-9-yl]ethanone has a molecular weight of 745.89 g/mol, XLogP of 12.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-9-yl]ethanone is sourced from PubChem (CID 71268816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).