4-[(1E)-3-(2-methylphenyl)buta-1,3-dienyl]tricyclo[4.4.0.02,10]deca-1,3,5,7,9-pentaene

C21H16 — CID 145023526

IUPAC4-[(1E)-3-(2-methylphenyl)buta-1,3-dienyl]tricyclo[4.4.0.02,10]deca-1,3,5,7,9-pentaene
SMILESC=C(/C=C/c1cc2c3c-2cccc3c1)c1ccccc1C
InChIInChI=1S/C21H16/c1-14-6-3-4-8-18(14)15(2)10-11-16-12-17-7-5-9-19-20(13-16)21(17)19/h3-13H,2H2,1H3/b11-10+
InChIKeyFPTLOEPIQJOOSU-ZHACJKMWSA-N
MW268.36 g/mol
LogP5.86
Rot. Bonds3

About 4-[(1E)-3-(2-methylphenyl)buta-1,3-dienyl]tricyclo[4.4.0.02,10]deca-1,3,5,7,9-pentaene

4-[(1E)-3-(2-methylphenyl)buta-1,3-dienyl]tricyclo[4.4.0.02,10]deca-1,3,5,7,9-pentaene (PubChem CID 145023526) has the molecular formula C21H16 and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-[(1E)-3-(2-methylphenyl)buta-1,3-dienyl]tricyclo[4.4.0.02,10]deca-1,3,5,7,9-pentaene.

Molecular Properties

Compound Name4-[(1E)-3-(2-methylphenyl)buta-1,3-dienyl]tricyclo[4.4.0.02,10]deca-1,3,5,7,9-pentaene
PubChem CID145023526
Molecular FormulaC21H16
Molecular Weight268.36 g/mol
Exact Mass268.13
IUPAC Name4-[(1E)-3-(2-methylphenyl)buta-1,3-dienyl]tricyclo[4.4.0.02,10]deca-1,3,5,7,9-pentaene
SMILESC=C(/C=C/c1cc2c3c-2cccc3c1)c1ccccc1C
InChIInChI=1S/C21H16/c1-14-6-3-4-8-18(14)15(2)10-11-16-12-17-7-5-9-19-20(13-16)21(17)19/h3-13H,2H2,1H3/b11-10+
InChIKeyFPTLOEPIQJOOSU-ZHACJKMWSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.36
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-[(1E)-3-(2-methylphenyl)buta-1,3-dienyl]tricyclo[4.4.0.02,10]deca-1,3,5,7,9-pentaene with MolForge

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

Launch Full Analysis

Related Compounds

5-[(3Z)-4-(2-methylphenyl)penta-1,3-dien-2-yl]-7,12-diphenylbenzo[k]fluoranthene
CID 143708183
(E)-3-[3-chloro-4-[(1E)-3-(2-methylphenyl)buta-1,3-dienyl]phenyl]-N-hydroxyprop-2-enamide
CID 143209581
(E)-1-(2-methylphenyl)-3-[3-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 58692940
2-[(3E)-4-(3-chloro-4-methylphenyl)buta-1,3-dien-2-yl]-6-phenyl-N-propylaniline
CID 142104019
1-methyl-2-[(3E,5Z)-4-(2-methylphenyl)hepta-1,3,5-trien-2-yl]benzene
CID 144508222
fluoranthene;toluene
CID 173324369
1-(2-methylphenyl)ethenylphosphonic acid
CID 3021132
1-methyl-2-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]benzene
CID 142567671
(E)-3-(3-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359479
8-methylbenzo[k]fluoranthene
CID 13440508
1,2-dimethylcyclobutane;4-[4-methyl-3-[(3E)-4-phenylbuta-1,3-dien-2-yl]phenyl]isoquinoline
CID 142077148
fluoranthene
CID 139203734

Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-3-(2-methylphenyl)buta-1,3-dienyl]tricyclo[4.4.0.02,10]deca-1,3,5,7,9-pentaene?
The IUPAC name of 4-[(1E)-3-(2-methylphenyl)buta-1,3-dienyl]tricyclo[4.4.0.02,10]deca-1,3,5,7,9-pentaene (CID 145023526) is 4-[(1E)-3-(2-methylphenyl)buta-1,3-dienyl]tricyclo[4.4.0.02,10]deca-1,3,5,7,9-pentaene.
What is the SMILES notation for 4-[(1E)-3-(2-methylphenyl)buta-1,3-dienyl]tricyclo[4.4.0.02,10]deca-1,3,5,7,9-pentaene?
The canonical SMILES for 4-[(1E)-3-(2-methylphenyl)buta-1,3-dienyl]tricyclo[4.4.0.02,10]deca-1,3,5,7,9-pentaene is C=C(/C=C/c1cc2c3c-2cccc3c1)c1ccccc1C.
What is the InChIKey of 4-[(1E)-3-(2-methylphenyl)buta-1,3-dienyl]tricyclo[4.4.0.02,10]deca-1,3,5,7,9-pentaene?
The InChIKey is FPTLOEPIQJOOSU-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H16/c1-14-6-3-4-8-18(14)15(2)10-11-16-12-17-7-5-9-19-20(13-16)21(17)19/h3-13H,2H2,1H3/b11-10+.
What are the key properties of 4-[(1E)-3-(2-methylphenyl)buta-1,3-dienyl]tricyclo[4.4.0.02,10]deca-1,3,5,7,9-pentaene?
4-[(1E)-3-(2-methylphenyl)buta-1,3-dienyl]tricyclo[4.4.0.02,10]deca-1,3,5,7,9-pentaene has a molecular weight of 268.36 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-3-(2-methylphenyl)buta-1,3-dienyl]tricyclo[4.4.0.02,10]deca-1,3,5,7,9-pentaene is sourced from PubChem (CID 145023526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).