(2Z,4E)-5-[5-[10,10-dimethyl-8-[4-[(1E)-4-methylpenta-1,3-dienyl]cyclopenta-1,3-dien-1-yl]-7H-benzo[a]azulen-2-yl]furan-2-yl]-2-methylpenta-2,4-dienenitrile

C37H35NO — CID 166701136

IUPAC(2Z,4E)-5-[5-[10,10-dimethyl-8-[4-[(1E)-4-methylpenta-1,3-dienyl]cyclopenta-1,3-dien-1-yl]-7H-benzo[a]azulen-2-yl]furan-2-yl]-2-methylpenta-2,4-dienenitrile
SMILESCC(C)=C/C=C/C1=CC=C(C2=CC3=C(C=CC2)c2ccc(-c4ccc(/C=C/C=C(/C)C#N)o4)cc2C3(C)C)C1
InChIInChI=1S/C37H35NO/c1-25(2)9-6-11-27-15-16-29(21-27)28-12-8-14-32-33-19-17-30(23-35(33)37(4,5)34(32)22-28)36-20-18-31(39-36)13-7-10-26(3)24-38/h6-11,13-20,22-23H,12,21H2,1-5H3/b11-6+,13-7+,26-10-
InChIKeyIMGYRXZJUKZQKT-QEASROMDSA-N
MW509.69 g/mol
LogP10.14
Rot. Bonds6

About (2Z,4E)-5-[5-[10,10-dimethyl-8-[4-[(1E)-4-methylpenta-1,3-dienyl]cyclopenta-1,3-dien-1-yl]-7H-benzo[a]azulen-2-yl]furan-2-yl]-2-methylpenta-2,4-dienenitrile

(2Z,4E)-5-[5-[10,10-dimethyl-8-[4-[(1E)-4-methylpenta-1,3-dienyl]cyclopenta-1,3-dien-1-yl]-7H-benzo[a]azulen-2-yl]furan-2-yl]-2-methylpenta-2,4-dienenitrile (PubChem CID 166701136) has the molecular formula C37H35NO and a molecular weight of 509.69 g/mol. Its IUPAC name is (2Z,4E)-5-[5-[10,10-dimethyl-8-[4-[(1E)-4-methylpenta-1,3-dienyl]cyclopenta-1,3-dien-1-yl]-7H-benzo[a]azulen-2-yl]furan-2-yl]-2-methylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-5-[5-[10,10-dimethyl-8-[4-[(1E)-4-methylpenta-1,3-dienyl]cyclopenta-1,3-dien-1-yl]-7H-benzo[a]azulen-2-yl]furan-2-yl]-2-methylpenta-2,4-dienenitrile
PubChem CID166701136
Molecular FormulaC37H35NO
Molecular Weight509.69 g/mol
Exact Mass509.27
IUPAC Name(2Z,4E)-5-[5-[10,10-dimethyl-8-[4-[(1E)-4-methylpenta-1,3-dienyl]cyclopenta-1,3-dien-1-yl]-7H-benzo[a]azulen-2-yl]furan-2-yl]-2-methylpenta-2,4-dienenitrile
SMILESCC(C)=C/C=C/C1=CC=C(C2=CC3=C(C=CC2)c2ccc(-c4ccc(/C=C/C=C(/C)C#N)o4)cc2C3(C)C)C1
InChIInChI=1S/C37H35NO/c1-25(2)9-6-11-27-15-16-29(21-27)28-12-8-14-32-33-19-17-30(23-35(33)37(4,5)34(32)22-28)36-20-18-31(39-36)13-7-10-26(3)24-38/h6-11,13-20,22-23H,12,21H2,1-5H3/b11-6+,13-7+,26-10-
InChIKeyIMGYRXZJUKZQKT-QEASROMDSA-N
XLogP10.14
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2Z,4E)-5-[5-[10,10-dimethyl-8-[4-[(1E)-4-methylpenta-1,3-dienyl]cyclopenta-1,3-dien-1-yl]-7H-benzo[a]azulen-2-yl]furan-2-yl]-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,4E)-5-[5-[10,10-dimethyl-8-[4-[(1E)-4-methylpenta-1,3-dienyl]cyclopenta-1,3-dien-1-yl]-7H-benzo[a]azulen-2-yl]furan-2-yl]-2-methylpenta-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-5-[5-[10,10-dimethyl-8-[4-[(1E)-4-methylpenta-1,3-dienyl]cyclopenta-1,3-dien-1-yl]-7H-benzo[a]azulen-2-yl]furan-2-yl]-2-methylpenta-2,4-dienenitrile (CID 166701136) is (2Z,4E)-5-[5-[10,10-dimethyl-8-[4-[(1E)-4-methylpenta-1,3-dienyl]cyclopenta-1,3-dien-1-yl]-7H-benzo[a]azulen-2-yl]furan-2-yl]-2-methylpenta-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-5-[5-[10,10-dimethyl-8-[4-[(1E)-4-methylpenta-1,3-dienyl]cyclopenta-1,3-dien-1-yl]-7H-benzo[a]azulen-2-yl]furan-2-yl]-2-methylpenta-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-5-[5-[10,10-dimethyl-8-[4-[(1E)-4-methylpenta-1,3-dienyl]cyclopenta-1,3-dien-1-yl]-7H-benzo[a]azulen-2-yl]furan-2-yl]-2-methylpenta-2,4-dienenitrile is CC(C)=C/C=C/C1=CC=C(C2=CC3=C(C=CC2)c2ccc(-c4ccc(/C=C/C=C(/C)C#N)o4)cc2C3(C)C)C1.
What is the InChIKey of (2Z,4E)-5-[5-[10,10-dimethyl-8-[4-[(1E)-4-methylpenta-1,3-dienyl]cyclopenta-1,3-dien-1-yl]-7H-benzo[a]azulen-2-yl]furan-2-yl]-2-methylpenta-2,4-dienenitrile?
The InChIKey is IMGYRXZJUKZQKT-QEASROMDSA-N. The full InChI is InChI=1S/C37H35NO/c1-25(2)9-6-11-27-15-16-29(21-27)28-12-8-14-32-33-19-17-30(23-35(33)37(4,5)34(32)22-28)36-20-18-31(39-36)13-7-10-26(3)24-38/h6-11,13-20,22-23H,12,21H2,1-5H3/b11-6+,13-7+,26-10-.
What are the key properties of (2Z,4E)-5-[5-[10,10-dimethyl-8-[4-[(1E)-4-methylpenta-1,3-dienyl]cyclopenta-1,3-dien-1-yl]-7H-benzo[a]azulen-2-yl]furan-2-yl]-2-methylpenta-2,4-dienenitrile?
(2Z,4E)-5-[5-[10,10-dimethyl-8-[4-[(1E)-4-methylpenta-1,3-dienyl]cyclopenta-1,3-dien-1-yl]-7H-benzo[a]azulen-2-yl]furan-2-yl]-2-methylpenta-2,4-dienenitrile has a molecular weight of 509.69 g/mol, XLogP of 10.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[5-[10,10-dimethyl-8-[4-[(1E)-4-methylpenta-1,3-dienyl]cyclopenta-1,3-dien-1-yl]-7H-benzo[a]azulen-2-yl]furan-2-yl]-2-methylpenta-2,4-dienenitrile is sourced from PubChem (CID 166701136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).