5,6-bis[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylbenzimidazole

C22H20N2 — CID 154597983

IUPAC5,6-bis[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylbenzimidazole
SMILESC=C/C=C\c1cc2nc(C)n(-c3ccccc3)c2cc1/C=C\C=C
InChIInChI=1S/C22H20N2/c1-4-6-11-18-15-21-22(16-19(18)12-7-5-2)24(17(3)23-21)20-13-9-8-10-14-20/h4-16H,1-2H2,3H3/b11-6-,12-7-
InChIKeyGPHZYOMSFSLPPK-IODUZNRKSA-N
MW312.42 g/mol
LogP5.73
Rot. Bonds5

About 5,6-bis[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylbenzimidazole

5,6-bis[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylbenzimidazole (PubChem CID 154597983) has the molecular formula C22H20N2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 5,6-bis[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylbenzimidazole.

Molecular Properties

Compound Name5,6-bis[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylbenzimidazole
PubChem CID154597983
Molecular FormulaC22H20N2
Molecular Weight312.42 g/mol
Exact Mass312.16
IUPAC Name5,6-bis[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylbenzimidazole
SMILESC=C/C=C\c1cc2nc(C)n(-c3ccccc3)c2cc1/C=C\C=C
InChIInChI=1S/C22H20N2/c1-4-6-11-18-15-21-22(16-19(18)12-7-5-2)24(17(3)23-21)20-13-9-8-10-14-20/h4-16H,1-2H2,3H3/b11-6-,12-7-
InChIKeyGPHZYOMSFSLPPK-IODUZNRKSA-N
XLogP5.73
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.42
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butyl-2-methyl-1-phenylbenzimidazole
CID 45104452
6-fluoro-2-methyl-1-phenylbenzimidazole
CID 25216870
2-methyl-3-phenylbenzimidazol-5-amine
CID 9115278
1-[4-[10-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 167270471
2,6-dimethyl-5-[(3Z)-penta-1,3-dien-2-yl]-1-phenylbenzimidazole
CID 143119471
N-(2-methyl-1-phenylbenzimidazol-5-yl)formamide
CID 56696508
1-(2-methyl-1-phenylbenzimidazol-5-yl)ethanone
CID 3494565
2-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-3-methyl-9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]carbazole
CID 146375104
2-[(1Z)-buta-1,3-dienyl]-3-[3-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 118637417
1-(2-methyl-1-phenylbenzimidazol-5-yl)pyridin-4-one
CID 2999009
2-methyl-3-phenyl-10H-imidazo[4,5-b]phenothiazine
CID 71418918
2-methyl-5-[6-(2-methyl-1-phenylbenzimidazol-5-yl)-9,10-diphenylanthracen-2-yl]-1-phenylbenzimidazole
CID 58953669

Frequently Asked Questions

What is the IUPAC name of 5,6-bis[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylbenzimidazole?
The IUPAC name of 5,6-bis[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylbenzimidazole (CID 154597983) is 5,6-bis[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylbenzimidazole.
What is the SMILES notation for 5,6-bis[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylbenzimidazole?
The canonical SMILES for 5,6-bis[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylbenzimidazole is C=C/C=C\c1cc2nc(C)n(-c3ccccc3)c2cc1/C=C\C=C.
What is the InChIKey of 5,6-bis[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylbenzimidazole?
The InChIKey is GPHZYOMSFSLPPK-IODUZNRKSA-N. The full InChI is InChI=1S/C22H20N2/c1-4-6-11-18-15-21-22(16-19(18)12-7-5-2)24(17(3)23-21)20-13-9-8-10-14-20/h4-16H,1-2H2,3H3/b11-6-,12-7-.
What are the key properties of 5,6-bis[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylbenzimidazole?
5,6-bis[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylbenzimidazole has a molecular weight of 312.42 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis[(1Z)-buta-1,3-dienyl]-2-methyl-1-phenylbenzimidazole is sourced from PubChem (CID 154597983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).