3-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)-5-[4-phenyl-2-(3-phenylphenyl)-2H-azet-1-yl]phenyl]-1,2-dihydrobenzimidazole

C53H41N5 — CID 170071803

IUPAC3-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)-5-[4-phenyl-2-(3-phenylphenyl)-2H-azet-1-yl]phenyl]-1,2-dihydrobenzimidazole
SMILESC1=C(c2ccccc2)N(c2cc(C3Nc4ccccc4N3c3ccccc3)cc(C3Nc4ccccc4N3c3ccccc3)c2)C1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C53H41N5/c1-5-18-37(19-6-1)39-22-17-23-40(32-39)51-36-50(38-20-7-2-8-21-38)56(51)45-34-41(52-54-46-28-13-15-30-48(46)57(52)43-24-9-3-10-25-43)33-42(35-45)53-55-47-29-14-16-31-49(47)58(53)44-26-11-4-12-27-44/h1-36,51-55H
InChIKeyNCMAURUPNMTJOY-UHFFFAOYSA-N
MW747.95 g/mol
LogP13.48
Rot. Bonds8

About 3-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)-5-[4-phenyl-2-(3-phenylphenyl)-2H-azet-1-yl]phenyl]-1,2-dihydrobenzimidazole

3-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)-5-[4-phenyl-2-(3-phenylphenyl)-2H-azet-1-yl]phenyl]-1,2-dihydrobenzimidazole (PubChem CID 170071803) has the molecular formula C53H41N5 and a molecular weight of 747.95 g/mol. Its IUPAC name is 3-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)-5-[4-phenyl-2-(3-phenylphenyl)-2H-azet-1-yl]phenyl]-1,2-dihydrobenzimidazole.

Molecular Properties

Compound Name3-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)-5-[4-phenyl-2-(3-phenylphenyl)-2H-azet-1-yl]phenyl]-1,2-dihydrobenzimidazole
PubChem CID170071803
Molecular FormulaC53H41N5
Molecular Weight747.95 g/mol
Exact Mass747.34
IUPAC Name3-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)-5-[4-phenyl-2-(3-phenylphenyl)-2H-azet-1-yl]phenyl]-1,2-dihydrobenzimidazole
SMILESC1=C(c2ccccc2)N(c2cc(C3Nc4ccccc4N3c3ccccc3)cc(C3Nc4ccccc4N3c3ccccc3)c2)C1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C53H41N5/c1-5-18-37(19-6-1)39-22-17-23-40(32-39)51-36-50(38-20-7-2-8-21-38)56(51)45-34-41(52-54-46-28-13-15-30-48(46)57(52)43-24-9-3-10-25-43)33-42(35-45)53-55-47-29-14-16-31-49(47)58(53)44-26-11-4-12-27-44/h1-36,51-55H
InChIKeyNCMAURUPNMTJOY-UHFFFAOYSA-N
XLogP13.48
TPSA33.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.95
LogP ≤ 513.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)-5-[4-phenyl-2-(3-phenylphenyl)-2H-azet-1-yl]phenyl]-1,2-dihydrobenzimidazole?
The IUPAC name of 3-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)-5-[4-phenyl-2-(3-phenylphenyl)-2H-azet-1-yl]phenyl]-1,2-dihydrobenzimidazole (CID 170071803) is 3-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)-5-[4-phenyl-2-(3-phenylphenyl)-2H-azet-1-yl]phenyl]-1,2-dihydrobenzimidazole.
What is the SMILES notation for 3-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)-5-[4-phenyl-2-(3-phenylphenyl)-2H-azet-1-yl]phenyl]-1,2-dihydrobenzimidazole?
The canonical SMILES for 3-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)-5-[4-phenyl-2-(3-phenylphenyl)-2H-azet-1-yl]phenyl]-1,2-dihydrobenzimidazole is C1=C(c2ccccc2)N(c2cc(C3Nc4ccccc4N3c3ccccc3)cc(C3Nc4ccccc4N3c3ccccc3)c2)C1c1cccc(-c2ccccc2)c1.
What is the InChIKey of 3-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)-5-[4-phenyl-2-(3-phenylphenyl)-2H-azet-1-yl]phenyl]-1,2-dihydrobenzimidazole?
The InChIKey is NCMAURUPNMTJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41N5/c1-5-18-37(19-6-1)39-22-17-23-40(32-39)51-36-50(38-20-7-2-8-21-38)56(51)45-34-41(52-54-46-28-13-15-30-48(46)57(52)43-24-9-3-10-25-43)33-42(35-45)53-55-47-29-14-16-31-49(47)58(53)44-26-11-4-12-27-44/h1-36,51-55H.
What are the key properties of 3-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)-5-[4-phenyl-2-(3-phenylphenyl)-2H-azet-1-yl]phenyl]-1,2-dihydrobenzimidazole?
3-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)-5-[4-phenyl-2-(3-phenylphenyl)-2H-azet-1-yl]phenyl]-1,2-dihydrobenzimidazole has a molecular weight of 747.95 g/mol, XLogP of 13.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)-5-[4-phenyl-2-(3-phenylphenyl)-2H-azet-1-yl]phenyl]-1,2-dihydrobenzimidazole is sourced from PubChem (CID 170071803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).