(2Z)-3-[3-[3-[3-[(3Z)-4-cyanopenta-1,3-dien-3-yl]phenyl]-5-[3-[(3E)-5-cyanopenta-1,3-dien-3-yl]phenyl]phenyl]phenyl]-2-methylpenta-2,4-dienenitrile

C42H33N3 — CID 144925286

IUPAC(2Z)-3-[3-[3-[3-[(3Z)-4-cyanopenta-1,3-dien-3-yl]phenyl]-5-[3-[(3E)-5-cyanopenta-1,3-dien-3-yl]phenyl]phenyl]phenyl]-2-methylpenta-2,4-dienenitrile
SMILESC=C/C(=C(\C)C#N)c1cccc(-c2cc(-c3cccc(/C(C=C)=C(/C)C#N)c3)cc(-c3cccc(/C(C=C)=C/CC#N)c3)c2)c1
InChIInChI=1S/C42H33N3/c1-6-31(19-12-20-43)32-13-9-14-33(21-32)38-24-39(34-15-10-17-36(22-34)41(7-2)29(4)27-44)26-40(25-38)35-16-11-18-37(23-35)42(8-3)30(5)28-45/h6-11,13-19,21-26H,1-3,12H2,4-5H3/b31-19+,41-29-,42-30-
InChIKeyHMBRGJKRNHDNIA-CVOUCFAOSA-N
MW579.75 g/mol
LogP11.14
Rot. Bonds10

About (2Z)-3-[3-[3-[3-[(3Z)-4-cyanopenta-1,3-dien-3-yl]phenyl]-5-[3-[(3E)-5-cyanopenta-1,3-dien-3-yl]phenyl]phenyl]phenyl]-2-methylpenta-2,4-dienenitrile

(2Z)-3-[3-[3-[3-[(3Z)-4-cyanopenta-1,3-dien-3-yl]phenyl]-5-[3-[(3E)-5-cyanopenta-1,3-dien-3-yl]phenyl]phenyl]phenyl]-2-methylpenta-2,4-dienenitrile (PubChem CID 144925286) has the molecular formula C42H33N3 and a molecular weight of 579.75 g/mol. Its IUPAC name is (2Z)-3-[3-[3-[3-[(3Z)-4-cyanopenta-1,3-dien-3-yl]phenyl]-5-[3-[(3E)-5-cyanopenta-1,3-dien-3-yl]phenyl]phenyl]phenyl]-2-methylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z)-3-[3-[3-[3-[(3Z)-4-cyanopenta-1,3-dien-3-yl]phenyl]-5-[3-[(3E)-5-cyanopenta-1,3-dien-3-yl]phenyl]phenyl]phenyl]-2-methylpenta-2,4-dienenitrile
PubChem CID144925286
Molecular FormulaC42H33N3
Molecular Weight579.75 g/mol
Exact Mass579.27
IUPAC Name(2Z)-3-[3-[3-[3-[(3Z)-4-cyanopenta-1,3-dien-3-yl]phenyl]-5-[3-[(3E)-5-cyanopenta-1,3-dien-3-yl]phenyl]phenyl]phenyl]-2-methylpenta-2,4-dienenitrile
SMILESC=C/C(=C(\C)C#N)c1cccc(-c2cc(-c3cccc(/C(C=C)=C(/C)C#N)c3)cc(-c3cccc(/C(C=C)=C/CC#N)c3)c2)c1
InChIInChI=1S/C42H33N3/c1-6-31(19-12-20-43)32-13-9-14-33(21-32)38-24-39(34-15-10-17-36(22-34)41(7-2)29(4)27-44)26-40(25-38)35-16-11-18-37(23-35)42(8-3)30(5)28-45/h6-11,13-19,21-26H,1-3,12H2,4-5H3/b31-19+,41-29-,42-30-
InChIKeyHMBRGJKRNHDNIA-CVOUCFAOSA-N
XLogP11.14
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z)-3-[3-[3-[3-[(3Z)-4-cyanopenta-1,3-dien-3-yl]phenyl]-5-[3-[(3E)-5-cyanopenta-1,3-dien-3-yl]phenyl]phenyl]phenyl]-2-methylpenta-2,4-dienenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[3-[3-[3-[(3Z)-4-cyanopenta-1,3-dien-3-yl]phenyl]-5-[3-[(3E)-5-cyanopenta-1,3-dien-3-yl]phenyl]phenyl]phenyl]-2-methylpenta-2,4-dienenitrile?
The IUPAC name of (2Z)-3-[3-[3-[3-[(3Z)-4-cyanopenta-1,3-dien-3-yl]phenyl]-5-[3-[(3E)-5-cyanopenta-1,3-dien-3-yl]phenyl]phenyl]phenyl]-2-methylpenta-2,4-dienenitrile (CID 144925286) is (2Z)-3-[3-[3-[3-[(3Z)-4-cyanopenta-1,3-dien-3-yl]phenyl]-5-[3-[(3E)-5-cyanopenta-1,3-dien-3-yl]phenyl]phenyl]phenyl]-2-methylpenta-2,4-dienenitrile.
What is the SMILES notation for (2Z)-3-[3-[3-[3-[(3Z)-4-cyanopenta-1,3-dien-3-yl]phenyl]-5-[3-[(3E)-5-cyanopenta-1,3-dien-3-yl]phenyl]phenyl]phenyl]-2-methylpenta-2,4-dienenitrile?
The canonical SMILES for (2Z)-3-[3-[3-[3-[(3Z)-4-cyanopenta-1,3-dien-3-yl]phenyl]-5-[3-[(3E)-5-cyanopenta-1,3-dien-3-yl]phenyl]phenyl]phenyl]-2-methylpenta-2,4-dienenitrile is C=C/C(=C(\C)C#N)c1cccc(-c2cc(-c3cccc(/C(C=C)=C(/C)C#N)c3)cc(-c3cccc(/C(C=C)=C/CC#N)c3)c2)c1.
What is the InChIKey of (2Z)-3-[3-[3-[3-[(3Z)-4-cyanopenta-1,3-dien-3-yl]phenyl]-5-[3-[(3E)-5-cyanopenta-1,3-dien-3-yl]phenyl]phenyl]phenyl]-2-methylpenta-2,4-dienenitrile?
The InChIKey is HMBRGJKRNHDNIA-CVOUCFAOSA-N. The full InChI is InChI=1S/C42H33N3/c1-6-31(19-12-20-43)32-13-9-14-33(21-32)38-24-39(34-15-10-17-36(22-34)41(7-2)29(4)27-44)26-40(25-38)35-16-11-18-37(23-35)42(8-3)30(5)28-45/h6-11,13-19,21-26H,1-3,12H2,4-5H3/b31-19+,41-29-,42-30-.
What are the key properties of (2Z)-3-[3-[3-[3-[(3Z)-4-cyanopenta-1,3-dien-3-yl]phenyl]-5-[3-[(3E)-5-cyanopenta-1,3-dien-3-yl]phenyl]phenyl]phenyl]-2-methylpenta-2,4-dienenitrile?
(2Z)-3-[3-[3-[3-[(3Z)-4-cyanopenta-1,3-dien-3-yl]phenyl]-5-[3-[(3E)-5-cyanopenta-1,3-dien-3-yl]phenyl]phenyl]phenyl]-2-methylpenta-2,4-dienenitrile has a molecular weight of 579.75 g/mol, XLogP of 11.14, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-[3-[3-[3-[(3Z)-4-cyanopenta-1,3-dien-3-yl]phenyl]-5-[3-[(3E)-5-cyanopenta-1,3-dien-3-yl]phenyl]phenyl]phenyl]-2-methylpenta-2,4-dienenitrile is sourced from PubChem (CID 144925286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).