2-[3-(1-buta-1,3-dien-2-yl-4,5-dimethylimidazol-2-yl)-5-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole

C41H34N6 — CID 145421665

IUPAC2-[3-(1-buta-1,3-dien-2-yl-4,5-dimethylimidazol-2-yl)-5-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole
SMILESC=CC(=C)n1c(-c2cc(-c3nc4c(n3-c3ccccc3)C=CCC4)cc(-c3nc4ccccc4n3-c3ccccc3)c2)nc(C)c1C
InChIInChI=1S/C41H34N6/c1-5-27(2)45-29(4)28(3)42-39(45)30-24-31(40-43-35-20-12-14-22-37(35)46(40)33-16-8-6-9-17-33)26-32(25-30)41-44-36-21-13-15-23-38(36)47(41)34-18-10-7-11-19-34/h5-12,14-20,22-26H,1-2,13,21H2,3-4H3
InChIKeyTZPPRARXYJCUSF-UHFFFAOYSA-N
MW610.77 g/mol
LogP9.64
Rot. Bonds7

About 2-[3-(1-buta-1,3-dien-2-yl-4,5-dimethylimidazol-2-yl)-5-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole

2-[3-(1-buta-1,3-dien-2-yl-4,5-dimethylimidazol-2-yl)-5-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole (PubChem CID 145421665) has the molecular formula C41H34N6 and a molecular weight of 610.77 g/mol. Its IUPAC name is 2-[3-(1-buta-1,3-dien-2-yl-4,5-dimethylimidazol-2-yl)-5-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[3-(1-buta-1,3-dien-2-yl-4,5-dimethylimidazol-2-yl)-5-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole
PubChem CID145421665
Molecular FormulaC41H34N6
Molecular Weight610.77 g/mol
Exact Mass610.28
IUPAC Name2-[3-(1-buta-1,3-dien-2-yl-4,5-dimethylimidazol-2-yl)-5-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole
SMILESC=CC(=C)n1c(-c2cc(-c3nc4c(n3-c3ccccc3)C=CCC4)cc(-c3nc4ccccc4n3-c3ccccc3)c2)nc(C)c1C
InChIInChI=1S/C41H34N6/c1-5-27(2)45-29(4)28(3)42-39(45)30-24-31(40-43-35-20-12-14-22-37(35)46(40)33-16-8-6-9-17-33)26-32(25-30)41-44-36-21-13-15-23-38(36)47(41)34-18-10-7-11-19-34/h5-12,14-20,22-26H,1-2,13,21H2,3-4H3
InChIKeyTZPPRARXYJCUSF-UHFFFAOYSA-N
XLogP9.64
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.77
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methyl-1-phenyl-4,5-dihydrobenzimidazol-2-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole
CID 129115021
2-[10-(4-methylphenyl)anthracen-9-yl]-1-phenyl-4,5-dihydrobenzimidazole
CID 89265105
10-[3-[3-(3-buta-1,3-dien-2-yl-5-phenylphenyl)phenyl]-5-[3-(3,5-diphenylphenyl)phenyl]phenyl]-14,14-dimethyl-21-[4-(1-phenylbenzimidazol-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaene
CID 123986590
9,9-dimethyl-10-phenyl-2-[4-(2-phenyl-4,5-dihydrobenzimidazol-1-yl)phenyl]acridine
CID 71007192
1-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole
CID 18629889
18,18-dimethyl-15-phenyl-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,15-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5(10),6,12,17(25),19,21,23,26-undecaene
CID 147957827
2-(3-ethenylphenyl)-1-phenylbenzimidazole
CID 89265101
1-phenyl-2-(1-phenylbenzimidazol-2-yl)benzimidazole
CID 44622931
3-[3-[2-[3-(1-cyclohexa-1,5-dien-1-ylbenzimidazol-2-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenyl]-9-[3,5-di(carbazol-9-yl)phenyl]carbazole
CID 144924373
1-[3-(3,5-diphenylphenyl)phenyl]-2-ethyl-4,5-dihydrobenzimidazole
CID 170020491
9-[4-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]phenyl]carbazole
CID 58500868
2-(4-bromophenyl)-1-phenylbenzimidazole
CID 23094070

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-buta-1,3-dien-2-yl-4,5-dimethylimidazol-2-yl)-5-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole?
The IUPAC name of 2-[3-(1-buta-1,3-dien-2-yl-4,5-dimethylimidazol-2-yl)-5-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole (CID 145421665) is 2-[3-(1-buta-1,3-dien-2-yl-4,5-dimethylimidazol-2-yl)-5-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[3-(1-buta-1,3-dien-2-yl-4,5-dimethylimidazol-2-yl)-5-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[3-(1-buta-1,3-dien-2-yl-4,5-dimethylimidazol-2-yl)-5-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole is C=CC(=C)n1c(-c2cc(-c3nc4c(n3-c3ccccc3)C=CCC4)cc(-c3nc4ccccc4n3-c3ccccc3)c2)nc(C)c1C.
What is the InChIKey of 2-[3-(1-buta-1,3-dien-2-yl-4,5-dimethylimidazol-2-yl)-5-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole?
The InChIKey is TZPPRARXYJCUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N6/c1-5-27(2)45-29(4)28(3)42-39(45)30-24-31(40-43-35-20-12-14-22-37(35)46(40)33-16-8-6-9-17-33)26-32(25-30)41-44-36-21-13-15-23-38(36)47(41)34-18-10-7-11-19-34/h5-12,14-20,22-26H,1-2,13,21H2,3-4H3.
What are the key properties of 2-[3-(1-buta-1,3-dien-2-yl-4,5-dimethylimidazol-2-yl)-5-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole?
2-[3-(1-buta-1,3-dien-2-yl-4,5-dimethylimidazol-2-yl)-5-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole has a molecular weight of 610.77 g/mol, XLogP of 9.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-buta-1,3-dien-2-yl-4,5-dimethylimidazol-2-yl)-5-(1-phenyl-4,5-dihydrobenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 145421665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).