4-[4-[9-[4-[(3E)-5-cyanohexa-1,3,5-trien-2-yl]-3-methylphenyl]nonyl]-2-methylphenyl]benzonitrile

C37H40N2 — CID 144581643

IUPAC4-[4-[9-[4-[(3E)-5-cyanohexa-1,3,5-trien-2-yl]-3-methylphenyl]nonyl]-2-methylphenyl]benzonitrile
SMILESC=C(C#N)/C=C/C(=C)c1ccc(CCCCCCCCCc2ccc(-c3ccc(C#N)cc3)c(C)c2)cc1C
InChIInChI=1S/C37H40N2/c1-28(26-38)14-15-29(2)36-22-18-32(24-30(36)3)12-10-8-6-5-7-9-11-13-33-19-23-37(31(4)25-33)35-20-16-34(27-39)17-21-35/h14-25H,1-2,5-13H2,3-4H3/b15-14+
InChIKeyOAGREYXMKXMLNB-CCEZHUSRSA-N
MW512.74 g/mol
LogP10.01
Rot. Bonds14

About 4-[4-[9-[4-[(3E)-5-cyanohexa-1,3,5-trien-2-yl]-3-methylphenyl]nonyl]-2-methylphenyl]benzonitrile

4-[4-[9-[4-[(3E)-5-cyanohexa-1,3,5-trien-2-yl]-3-methylphenyl]nonyl]-2-methylphenyl]benzonitrile (PubChem CID 144581643) has the molecular formula C37H40N2 and a molecular weight of 512.74 g/mol. Its IUPAC name is 4-[4-[9-[4-[(3E)-5-cyanohexa-1,3,5-trien-2-yl]-3-methylphenyl]nonyl]-2-methylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[9-[4-[(3E)-5-cyanohexa-1,3,5-trien-2-yl]-3-methylphenyl]nonyl]-2-methylphenyl]benzonitrile
PubChem CID144581643
Molecular FormulaC37H40N2
Molecular Weight512.74 g/mol
Exact Mass512.32
IUPAC Name4-[4-[9-[4-[(3E)-5-cyanohexa-1,3,5-trien-2-yl]-3-methylphenyl]nonyl]-2-methylphenyl]benzonitrile
SMILESC=C(C#N)/C=C/C(=C)c1ccc(CCCCCCCCCc2ccc(-c3ccc(C#N)cc3)c(C)c2)cc1C
InChIInChI=1S/C37H40N2/c1-28(26-38)14-15-29(2)36-22-18-32(24-30(36)3)12-10-8-6-5-7-9-11-13-33-19-23-37(31(4)25-33)35-20-16-34(27-39)17-21-35/h14-25H,1-2,5-13H2,3-4H3/b15-14+
InChIKeyOAGREYXMKXMLNB-CCEZHUSRSA-N
XLogP10.01
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-[4-[(3E)-5-cyanohexa-1,3,5-trien-2-yl]-3-methylphenyl]nonyl]-2-methylphenyl]benzonitrile?
The IUPAC name of 4-[4-[9-[4-[(3E)-5-cyanohexa-1,3,5-trien-2-yl]-3-methylphenyl]nonyl]-2-methylphenyl]benzonitrile (CID 144581643) is 4-[4-[9-[4-[(3E)-5-cyanohexa-1,3,5-trien-2-yl]-3-methylphenyl]nonyl]-2-methylphenyl]benzonitrile.
What is the SMILES notation for 4-[4-[9-[4-[(3E)-5-cyanohexa-1,3,5-trien-2-yl]-3-methylphenyl]nonyl]-2-methylphenyl]benzonitrile?
The canonical SMILES for 4-[4-[9-[4-[(3E)-5-cyanohexa-1,3,5-trien-2-yl]-3-methylphenyl]nonyl]-2-methylphenyl]benzonitrile is C=C(C#N)/C=C/C(=C)c1ccc(CCCCCCCCCc2ccc(-c3ccc(C#N)cc3)c(C)c2)cc1C.
What is the InChIKey of 4-[4-[9-[4-[(3E)-5-cyanohexa-1,3,5-trien-2-yl]-3-methylphenyl]nonyl]-2-methylphenyl]benzonitrile?
The InChIKey is OAGREYXMKXMLNB-CCEZHUSRSA-N. The full InChI is InChI=1S/C37H40N2/c1-28(26-38)14-15-29(2)36-22-18-32(24-30(36)3)12-10-8-6-5-7-9-11-13-33-19-23-37(31(4)25-33)35-20-16-34(27-39)17-21-35/h14-25H,1-2,5-13H2,3-4H3/b15-14+.
What are the key properties of 4-[4-[9-[4-[(3E)-5-cyanohexa-1,3,5-trien-2-yl]-3-methylphenyl]nonyl]-2-methylphenyl]benzonitrile?
4-[4-[9-[4-[(3E)-5-cyanohexa-1,3,5-trien-2-yl]-3-methylphenyl]nonyl]-2-methylphenyl]benzonitrile has a molecular weight of 512.74 g/mol, XLogP of 10.01, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9-[4-[(3E)-5-cyanohexa-1,3,5-trien-2-yl]-3-methylphenyl]nonyl]-2-methylphenyl]benzonitrile is sourced from PubChem (CID 144581643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).