4-cyclohexa-2,4-dien-1-yl-3-(cyclohexa-1,3-dien-1-ylmethyl)-2,5-diphenyl-4H-imidazole-5-carbaldehyde

C29H28N2O — CID 89131428

IUPAC4-cyclohexa-2,4-dien-1-yl-3-(cyclohexa-1,3-dien-1-ylmethyl)-2,5-diphenyl-4H-imidazole-5-carbaldehyde
SMILESO=CC1(c2ccccc2)N=C(c2ccccc2)N(CC2=CC=CCC2)C1C1C=CC=CC1
InChIInChI=1S/C29H28N2O/c32-22-29(26-19-11-4-12-20-26)27(24-15-7-2-8-16-24)31(21-23-13-5-1-6-14-23)28(30-29)25-17-9-3-10-18-25/h1-5,7-13,15,17-20,22,24,27H,6,14,16,21H2
InChIKeyOZXMNTLRMHEWCE-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.62
Rot. Bonds6

About 4-cyclohexa-2,4-dien-1-yl-3-(cyclohexa-1,3-dien-1-ylmethyl)-2,5-diphenyl-4H-imidazole-5-carbaldehyde

4-cyclohexa-2,4-dien-1-yl-3-(cyclohexa-1,3-dien-1-ylmethyl)-2,5-diphenyl-4H-imidazole-5-carbaldehyde (PubChem CID 89131428) has the molecular formula C29H28N2O and a molecular weight of 420.56 g/mol. Its IUPAC name is 4-cyclohexa-2,4-dien-1-yl-3-(cyclohexa-1,3-dien-1-ylmethyl)-2,5-diphenyl-4H-imidazole-5-carbaldehyde.

Molecular Properties

Compound Name4-cyclohexa-2,4-dien-1-yl-3-(cyclohexa-1,3-dien-1-ylmethyl)-2,5-diphenyl-4H-imidazole-5-carbaldehyde
PubChem CID89131428
Molecular FormulaC29H28N2O
Molecular Weight420.56 g/mol
Exact Mass420.22
IUPAC Name4-cyclohexa-2,4-dien-1-yl-3-(cyclohexa-1,3-dien-1-ylmethyl)-2,5-diphenyl-4H-imidazole-5-carbaldehyde
SMILESO=CC1(c2ccccc2)N=C(c2ccccc2)N(CC2=CC=CCC2)C1C1C=CC=CC1
InChIInChI=1S/C29H28N2O/c32-22-29(26-19-11-4-12-20-26)27(24-15-7-2-8-16-24)31(21-23-13-5-1-6-14-23)28(30-29)25-17-9-3-10-18-25/h1-5,7-13,15,17-20,22,24,27H,6,14,16,21H2
InChIKeyOZXMNTLRMHEWCE-UHFFFAOYSA-N
XLogP5.62
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-2,4-dien-1-yl-3-(cyclohexa-1,3-dien-1-ylmethyl)-2,5-diphenyl-4H-imidazole-5-carbaldehyde?
The IUPAC name of 4-cyclohexa-2,4-dien-1-yl-3-(cyclohexa-1,3-dien-1-ylmethyl)-2,5-diphenyl-4H-imidazole-5-carbaldehyde (CID 89131428) is 4-cyclohexa-2,4-dien-1-yl-3-(cyclohexa-1,3-dien-1-ylmethyl)-2,5-diphenyl-4H-imidazole-5-carbaldehyde.
What is the SMILES notation for 4-cyclohexa-2,4-dien-1-yl-3-(cyclohexa-1,3-dien-1-ylmethyl)-2,5-diphenyl-4H-imidazole-5-carbaldehyde?
The canonical SMILES for 4-cyclohexa-2,4-dien-1-yl-3-(cyclohexa-1,3-dien-1-ylmethyl)-2,5-diphenyl-4H-imidazole-5-carbaldehyde is O=CC1(c2ccccc2)N=C(c2ccccc2)N(CC2=CC=CCC2)C1C1C=CC=CC1.
What is the InChIKey of 4-cyclohexa-2,4-dien-1-yl-3-(cyclohexa-1,3-dien-1-ylmethyl)-2,5-diphenyl-4H-imidazole-5-carbaldehyde?
The InChIKey is OZXMNTLRMHEWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O/c32-22-29(26-19-11-4-12-20-26)27(24-15-7-2-8-16-24)31(21-23-13-5-1-6-14-23)28(30-29)25-17-9-3-10-18-25/h1-5,7-13,15,17-20,22,24,27H,6,14,16,21H2.
What are the key properties of 4-cyclohexa-2,4-dien-1-yl-3-(cyclohexa-1,3-dien-1-ylmethyl)-2,5-diphenyl-4H-imidazole-5-carbaldehyde?
4-cyclohexa-2,4-dien-1-yl-3-(cyclohexa-1,3-dien-1-ylmethyl)-2,5-diphenyl-4H-imidazole-5-carbaldehyde has a molecular weight of 420.56 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-2,4-dien-1-yl-3-(cyclohexa-1,3-dien-1-ylmethyl)-2,5-diphenyl-4H-imidazole-5-carbaldehyde is sourced from PubChem (CID 89131428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).