1-ethyl-4-[(3E,5Z)-2-[5-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-propylphenyl]hepta-1,3,5-trien-4-yl]-2-(2-methyl-4-phenylphenyl)benzene

C44H48 — CID 145264883

IUPAC1-ethyl-4-[(3E,5Z)-2-[5-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-propylphenyl]hepta-1,3,5-trien-4-yl]-2-(2-methyl-4-phenylphenyl)benzene
SMILESC=C(/C=C(\C=C/C)c1ccc(CC)c(-c2ccc(-c3ccccc3)cc2C)c1)c1cc(C(/C=C\CC)=C/C)ccc1CCC
InChIInChI=1S/C44H48/c1-8-13-19-34(11-4)40-25-23-37(17-9-2)43(30-40)33(7)29-38(18-10-3)41-24-22-35(12-5)44(31-41)42-27-26-39(28-32(42)6)36-20-15-14-16-21-36/h10-11,13-16,18-31H,7-9,12,17H2,1-6H3/b18-10-,19-13-,34-11+,38-29+
InChIKeyLYBDBFAOXHDTQW-VEDDEJHUSA-N
MW576.87 g/mol
LogP12.89
Rot. Bonds12

About 1-ethyl-4-[(3E,5Z)-2-[5-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-propylphenyl]hepta-1,3,5-trien-4-yl]-2-(2-methyl-4-phenylphenyl)benzene

1-ethyl-4-[(3E,5Z)-2-[5-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-propylphenyl]hepta-1,3,5-trien-4-yl]-2-(2-methyl-4-phenylphenyl)benzene (PubChem CID 145264883) has the molecular formula C44H48 and a molecular weight of 576.87 g/mol. Its IUPAC name is 1-ethyl-4-[(3E,5Z)-2-[5-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-propylphenyl]hepta-1,3,5-trien-4-yl]-2-(2-methyl-4-phenylphenyl)benzene.

Molecular Properties

Compound Name1-ethyl-4-[(3E,5Z)-2-[5-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-propylphenyl]hepta-1,3,5-trien-4-yl]-2-(2-methyl-4-phenylphenyl)benzene
PubChem CID145264883
Molecular FormulaC44H48
Molecular Weight576.87 g/mol
Exact Mass576.38
IUPAC Name1-ethyl-4-[(3E,5Z)-2-[5-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-propylphenyl]hepta-1,3,5-trien-4-yl]-2-(2-methyl-4-phenylphenyl)benzene
SMILESC=C(/C=C(\C=C/C)c1ccc(CC)c(-c2ccc(-c3ccccc3)cc2C)c1)c1cc(C(/C=C\CC)=C/C)ccc1CCC
InChIInChI=1S/C44H48/c1-8-13-19-34(11-4)40-25-23-37(17-9-2)43(30-40)33(7)29-38(18-10-3)41-24-22-35(12-5)44(31-41)42-27-26-39(28-32(42)6)36-20-15-14-16-21-36/h10-11,13-16,18-31H,7-9,12,17H2,1-6H3/b18-10-,19-13-,34-11+,38-29+
InChIKeyLYBDBFAOXHDTQW-VEDDEJHUSA-N
XLogP12.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.87
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-ethyl-4-[(3E,5Z)-2-[5-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-propylphenyl]hepta-1,3,5-trien-4-yl]-2-(2-methyl-4-phenylphenyl)benzene with MolForge

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Related Compounds

ethane;1-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenylbenzene
CID 165141604
1-[3-(3,5-diphenylphenyl)-5-(4-methylphenyl)phenyl]-3-hepta-2,4-dien-3-yl-5-phenylbenzene
CID 123950143
ethane;2-(2-ethenylphenyl)-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-1-methylbenzene
CID 142343113
1-[3-[(2Z,4E,6Z)-nona-2,4,6-trien-5-yl]phenyl]-3-[3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]phenyl]-5-phenylbenzene
CID 143388720
ethane;2-[(2E,4Z)-hepta-2,4-dien-3-yl]-7-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 144577717
ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene
CID 145073107
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene;methane
CID 144938526
N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 156821317
1-nona-2,4,7-trien-3-yl-3-phenylbenzene
CID 123251128
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-(4-methylphenyl)benzene;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(3-phenylphenyl)benzene)
CID 142053995
2-[(3Z)-5-aminopenta-1,3-dien-2-yl]-4-[(3E,5Z)-2-[2-[(2R)-butan-2-yl]phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-(4-phenylphenyl)aniline;but-1-ene;2,4-dimethyl-1-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)benzene;ethane
CID 142357093
2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-(4-methylphenyl)-6-phenyl-1,3,5-triazine
CID 144632071

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(3E,5Z)-2-[5-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-propylphenyl]hepta-1,3,5-trien-4-yl]-2-(2-methyl-4-phenylphenyl)benzene?
The IUPAC name of 1-ethyl-4-[(3E,5Z)-2-[5-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-propylphenyl]hepta-1,3,5-trien-4-yl]-2-(2-methyl-4-phenylphenyl)benzene (CID 145264883) is 1-ethyl-4-[(3E,5Z)-2-[5-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-propylphenyl]hepta-1,3,5-trien-4-yl]-2-(2-methyl-4-phenylphenyl)benzene.
What is the SMILES notation for 1-ethyl-4-[(3E,5Z)-2-[5-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-propylphenyl]hepta-1,3,5-trien-4-yl]-2-(2-methyl-4-phenylphenyl)benzene?
The canonical SMILES for 1-ethyl-4-[(3E,5Z)-2-[5-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-propylphenyl]hepta-1,3,5-trien-4-yl]-2-(2-methyl-4-phenylphenyl)benzene is C=C(/C=C(\C=C/C)c1ccc(CC)c(-c2ccc(-c3ccccc3)cc2C)c1)c1cc(C(/C=C\CC)=C/C)ccc1CCC.
What is the InChIKey of 1-ethyl-4-[(3E,5Z)-2-[5-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-propylphenyl]hepta-1,3,5-trien-4-yl]-2-(2-methyl-4-phenylphenyl)benzene?
The InChIKey is LYBDBFAOXHDTQW-VEDDEJHUSA-N. The full InChI is InChI=1S/C44H48/c1-8-13-19-34(11-4)40-25-23-37(17-9-2)43(30-40)33(7)29-38(18-10-3)41-24-22-35(12-5)44(31-41)42-27-26-39(28-32(42)6)36-20-15-14-16-21-36/h10-11,13-16,18-31H,7-9,12,17H2,1-6H3/b18-10-,19-13-,34-11+,38-29+.
What are the key properties of 1-ethyl-4-[(3E,5Z)-2-[5-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-propylphenyl]hepta-1,3,5-trien-4-yl]-2-(2-methyl-4-phenylphenyl)benzene?
1-ethyl-4-[(3E,5Z)-2-[5-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-propylphenyl]hepta-1,3,5-trien-4-yl]-2-(2-methyl-4-phenylphenyl)benzene has a molecular weight of 576.87 g/mol, XLogP of 12.89, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(3E,5Z)-2-[5-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-propylphenyl]hepta-1,3,5-trien-4-yl]-2-(2-methyl-4-phenylphenyl)benzene is sourced from PubChem (CID 145264883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).