2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-phenyl-1,2-dihydrobenzimidazole;ethane

C29H34N2 — CID 143688496

IUPAC2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-phenyl-1,2-dihydrobenzimidazole;ethane
SMILESC1=CCC(c2ccc(C3Nc4ccccc4N3c3ccccc3)cc2)C=C1.CC.CC
InChIInChI=1S/C25H22N2.2C2H6/c1-3-9-19(10-4-1)20-15-17-21(18-16-20)25-26-23-13-7-8-14-24(23)27(25)22-11-5-2-6-12-22;2*1-2/h1-9,11-19,25-26H,10H2;2*1-2H3
InChIKeyLHQHZXLAPLELHT-UHFFFAOYSA-N
MW410.61 g/mol
LogP8.60
Rot. Bonds3

About 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-phenyl-1,2-dihydrobenzimidazole;ethane

2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-phenyl-1,2-dihydrobenzimidazole;ethane (PubChem CID 143688496) has the molecular formula C29H34N2 and a molecular weight of 410.61 g/mol. Its IUPAC name is 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-phenyl-1,2-dihydrobenzimidazole;ethane.

Molecular Properties

Compound Name2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-phenyl-1,2-dihydrobenzimidazole;ethane
PubChem CID143688496
Molecular FormulaC29H34N2
Molecular Weight410.61 g/mol
Exact Mass410.27
IUPAC Name2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-phenyl-1,2-dihydrobenzimidazole;ethane
SMILESC1=CCC(c2ccc(C3Nc4ccccc4N3c3ccccc3)cc2)C=C1.CC.CC
InChIInChI=1S/C25H22N2.2C2H6/c1-3-9-19(10-4-1)20-15-17-21(18-16-20)25-26-23-13-7-8-14-24(23)27(25)22-11-5-2-6-12-22;2*1-2/h1-9,11-19,25-26H,10H2;2*1-2H3
InChIKeyLHQHZXLAPLELHT-UHFFFAOYSA-N
XLogP8.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.61
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-phenyl-1,2-dihydrobenzimidazole;ethane?
The IUPAC name of 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-phenyl-1,2-dihydrobenzimidazole;ethane (CID 143688496) is 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-phenyl-1,2-dihydrobenzimidazole;ethane.
What is the SMILES notation for 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-phenyl-1,2-dihydrobenzimidazole;ethane?
The canonical SMILES for 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-phenyl-1,2-dihydrobenzimidazole;ethane is C1=CCC(c2ccc(C3Nc4ccccc4N3c3ccccc3)cc2)C=C1.CC.CC.
What is the InChIKey of 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-phenyl-1,2-dihydrobenzimidazole;ethane?
The InChIKey is LHQHZXLAPLELHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2.2C2H6/c1-3-9-19(10-4-1)20-15-17-21(18-16-20)25-26-23-13-7-8-14-24(23)27(25)22-11-5-2-6-12-22;2*1-2/h1-9,11-19,25-26H,10H2;2*1-2H3.
What are the key properties of 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-phenyl-1,2-dihydrobenzimidazole;ethane?
2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-phenyl-1,2-dihydrobenzimidazole;ethane has a molecular weight of 410.61 g/mol, XLogP of 8.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-phenyl-1,2-dihydrobenzimidazole;ethane is sourced from PubChem (CID 143688496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).