2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide

C42H33BrN2O3 — CID 162659765

IUPAC2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
SMILESCc1cc2c(cc1C)[n+](CC(=O)c1ccc(-c3ccccc3)cc1)cn2CC=C(c1cc2ccccc2o1)c1cc2ccccc2o1.[Br-]
InChIInChI=1S/C42H33N2O3.BrH/c1-28-22-36-37(23-29(28)2)44(26-38(45)32-18-16-31(17-19-32)30-10-4-3-5-11-30)27-43(36)21-20-35(41-24-33-12-6-8-14-39(33)46-41)42-25-34-13-7-9-15-40(34)47-42;/h3-20,22-25,27H,21,26H2,1-2H3;1H/q+1;/p-1
InChIKeySPRMLYWQONCDNW-UHFFFAOYSA-M
MW693.64 g/mol
LogP6.72
Rot. Bonds8

About 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide

2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide (PubChem CID 162659765) has the molecular formula C42H33BrN2O3 and a molecular weight of 693.64 g/mol. Its IUPAC name is 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide.

Molecular Properties

Compound Name2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
PubChem CID162659765
Molecular FormulaC42H33BrN2O3
Molecular Weight693.64 g/mol
Exact Mass692.17
IUPAC Name2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
SMILESCc1cc2c(cc1C)[n+](CC(=O)c1ccc(-c3ccccc3)cc1)cn2CC=C(c1cc2ccccc2o1)c1cc2ccccc2o1.[Br-]
InChIInChI=1S/C42H33N2O3.BrH/c1-28-22-36-37(23-29(28)2)44(26-38(45)32-18-16-31(17-19-32)30-10-4-3-5-11-30)27-43(36)21-20-35(41-24-33-12-6-8-14-39(33)46-41)42-25-34-13-7-9-15-40(34)47-42;/h3-20,22-25,27H,21,26H2,1-2H3;1H/q+1;/p-1
InChIKeySPRMLYWQONCDNW-UHFFFAOYSA-M
XLogP6.72
TPSA52.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.64
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide?
The IUPAC name of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide (CID 162659765) is 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide.
What is the SMILES notation for 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide?
The canonical SMILES for 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide is Cc1cc2c(cc1C)[n+](CC(=O)c1ccc(-c3ccccc3)cc1)cn2CC=C(c1cc2ccccc2o1)c1cc2ccccc2o1.[Br-].
What is the InChIKey of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide?
The InChIKey is SPRMLYWQONCDNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H33N2O3.BrH/c1-28-22-36-37(23-29(28)2)44(26-38(45)32-18-16-31(17-19-32)30-10-4-3-5-11-30)27-43(36)21-20-35(41-24-33-12-6-8-14-39(33)46-41)42-25-34-13-7-9-15-40(34)47-42;/h3-20,22-25,27H,21,26H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide?
2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide has a molecular weight of 693.64 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide is sourced from PubChem (CID 162659765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).