4-[4-[9-[4-[(1E,3E)-4-cyanohexa-1,3,5-trienyl]phenyl]nonyl]phenyl]benzonitrile

C35H36N2 — CID 142304751

IUPAC4-[4-[9-[4-[(1E,3E)-4-cyanohexa-1,3,5-trienyl]phenyl]nonyl]phenyl]benzonitrile
SMILESC=C/C(C#N)=C\C=C\c1ccc(CCCCCCCCCc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C35H36N2/c1-2-29(27-36)13-10-14-32-17-15-30(16-18-32)11-8-6-4-3-5-7-9-12-31-19-23-34(24-20-31)35-25-21-33(28-37)22-26-35/h2,10,13-26H,1,3-9,11-12H2/b14-10+,29-13+
InChIKeyDURNUNYPSWGQQH-LDTNBRTGSA-N
MW484.69 g/mol
LogP9.39
Rot. Bonds14

About 4-[4-[9-[4-[(1E,3E)-4-cyanohexa-1,3,5-trienyl]phenyl]nonyl]phenyl]benzonitrile

4-[4-[9-[4-[(1E,3E)-4-cyanohexa-1,3,5-trienyl]phenyl]nonyl]phenyl]benzonitrile (PubChem CID 142304751) has the molecular formula C35H36N2 and a molecular weight of 484.69 g/mol. Its IUPAC name is 4-[4-[9-[4-[(1E,3E)-4-cyanohexa-1,3,5-trienyl]phenyl]nonyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[9-[4-[(1E,3E)-4-cyanohexa-1,3,5-trienyl]phenyl]nonyl]phenyl]benzonitrile
PubChem CID142304751
Molecular FormulaC35H36N2
Molecular Weight484.69 g/mol
Exact Mass484.29
IUPAC Name4-[4-[9-[4-[(1E,3E)-4-cyanohexa-1,3,5-trienyl]phenyl]nonyl]phenyl]benzonitrile
SMILESC=C/C(C#N)=C\C=C\c1ccc(CCCCCCCCCc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C35H36N2/c1-2-29(27-36)13-10-14-32-17-15-30(16-18-32)11-8-6-4-3-5-7-9-12-31-19-23-34(24-20-31)35-25-21-33(28-37)22-26-35/h2,10,13-26H,1,3-9,11-12H2/b14-10+,29-13+
InChIKeyDURNUNYPSWGQQH-LDTNBRTGSA-N
XLogP9.39
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.69
LogP ≤ 59.39
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-[(1E,3E)-4-cyanohexa-1,3,5-trienyl]phenyl]nonyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[9-[4-[(1E,3E)-4-cyanohexa-1,3,5-trienyl]phenyl]nonyl]phenyl]benzonitrile (CID 142304751) is 4-[4-[9-[4-[(1E,3E)-4-cyanohexa-1,3,5-trienyl]phenyl]nonyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[9-[4-[(1E,3E)-4-cyanohexa-1,3,5-trienyl]phenyl]nonyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[9-[4-[(1E,3E)-4-cyanohexa-1,3,5-trienyl]phenyl]nonyl]phenyl]benzonitrile is C=C/C(C#N)=C\C=C\c1ccc(CCCCCCCCCc2ccc(-c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[9-[4-[(1E,3E)-4-cyanohexa-1,3,5-trienyl]phenyl]nonyl]phenyl]benzonitrile?
The InChIKey is DURNUNYPSWGQQH-LDTNBRTGSA-N. The full InChI is InChI=1S/C35H36N2/c1-2-29(27-36)13-10-14-32-17-15-30(16-18-32)11-8-6-4-3-5-7-9-12-31-19-23-34(24-20-31)35-25-21-33(28-37)22-26-35/h2,10,13-26H,1,3-9,11-12H2/b14-10+,29-13+.
What are the key properties of 4-[4-[9-[4-[(1E,3E)-4-cyanohexa-1,3,5-trienyl]phenyl]nonyl]phenyl]benzonitrile?
4-[4-[9-[4-[(1E,3E)-4-cyanohexa-1,3,5-trienyl]phenyl]nonyl]phenyl]benzonitrile has a molecular weight of 484.69 g/mol, XLogP of 9.39, 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-[(1E,3E)-4-cyanohexa-1,3,5-trienyl]phenyl]nonyl]phenyl]benzonitrile is sourced from PubChem (CID 142304751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).