1-[(3E,5E)-4-(3,5-diphenylphenyl)-6-(4-methylphenyl)hepta-1,3,5-trien-2-yl]-3,5-diphenylbenzene

C50H40 — CID 144969249

IUPAC1-[(3E,5E)-4-(3,5-diphenylphenyl)-6-(4-methylphenyl)hepta-1,3,5-trien-2-yl]-3,5-diphenylbenzene
SMILESC=C(/C=C(\C=C(/C)c1ccc(C)cc1)c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C50H40/c1-36-24-26-39(27-25-36)37(2)28-45(50-34-48(42-20-12-6-13-21-42)33-49(35-50)43-22-14-7-15-23-43)29-38(3)44-30-46(40-16-8-4-9-17-40)32-47(31-44)41-18-10-5-11-19-41/h4-35H,3H2,1-2H3/b37-28+,45-29+
InChIKeyRRPMHABGMMAIEL-FFHRUTIYSA-N
MW640.87 g/mol
LogP13.86
Rot. Bonds9

About 1-[(3E,5E)-4-(3,5-diphenylphenyl)-6-(4-methylphenyl)hepta-1,3,5-trien-2-yl]-3,5-diphenylbenzene

1-[(3E,5E)-4-(3,5-diphenylphenyl)-6-(4-methylphenyl)hepta-1,3,5-trien-2-yl]-3,5-diphenylbenzene (PubChem CID 144969249) has the molecular formula C50H40 and a molecular weight of 640.87 g/mol. Its IUPAC name is 1-[(3E,5E)-4-(3,5-diphenylphenyl)-6-(4-methylphenyl)hepta-1,3,5-trien-2-yl]-3,5-diphenylbenzene.

Molecular Properties

Compound Name1-[(3E,5E)-4-(3,5-diphenylphenyl)-6-(4-methylphenyl)hepta-1,3,5-trien-2-yl]-3,5-diphenylbenzene
PubChem CID144969249
Molecular FormulaC50H40
Molecular Weight640.87 g/mol
Exact Mass640.31
IUPAC Name1-[(3E,5E)-4-(3,5-diphenylphenyl)-6-(4-methylphenyl)hepta-1,3,5-trien-2-yl]-3,5-diphenylbenzene
SMILESC=C(/C=C(\C=C(/C)c1ccc(C)cc1)c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C50H40/c1-36-24-26-39(27-25-36)37(2)28-45(50-34-48(42-20-12-6-13-21-42)33-49(35-50)43-22-14-7-15-23-43)29-38(3)44-30-46(40-16-8-4-9-17-40)32-47(31-44)41-18-10-5-11-19-41/h4-35H,3H2,1-2H3/b37-28+,45-29+
InChIKeyRRPMHABGMMAIEL-FFHRUTIYSA-N
XLogP13.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.87
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[3-phenyl-5-(4-phenylphenyl)phenyl]-N-[(1Z)-1-phenyl-3-[3-phenyl-5-(4-phenylphenyl)phenyl]buta-1,3-dienyl]ethanimine
CID 130292214
1-(4-methylphenyl)-3,5-bis(4-phenylphenyl)benzene
CID 142935427
1-[3-(4-methylphenyl)phenyl]-N-[(1Z)-3-(4-methylphenyl)-1-phenylbuta-1,3-dienyl]ethanimine
CID 144588515
4-[4-[(3E,5E)-2,6-diphenylhepta-1,3,5-trien-4-yl]phenyl]-2-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6,8-bis(3-phenylphenyl)quinazoline
CID 146332251
1-methyl-4-[2-(4-phenylphenyl)prop-1-enyl]benzene
CID 58019403
1,3,5-tris[4-[(E)-2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]benzene
CID 170669630
1-[3-(3,5-diphenylphenyl)-5-(4-methylphenyl)phenyl]-3-hepta-2,4-dien-3-yl-5-phenylbenzene
CID 123950143
1-methyl-3-[4-[3-(4-methylphenyl)-5-phenylphenyl]phenyl]-5-phenylbenzene
CID 58892417
1-(4-methylphenyl)-N-[(1Z)-1-[4-(4-methylphenyl)phenyl]-3-phenylbuta-1,3-dienyl]ethanimine
CID 155049501
[(2E,4E)-6-bromo-4-phenylhepta-2,4,6-trien-2-yl]benzene
CID 126595609
1-methyl-4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]benzene
CID 143180234
acetaldehyde;ethane;1-methyl-2-[(2Z)-4-[4-(3-methylphenyl)phenyl]penta-2,4-dien-2-yl]benzene
CID 145465538

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E)-4-(3,5-diphenylphenyl)-6-(4-methylphenyl)hepta-1,3,5-trien-2-yl]-3,5-diphenylbenzene?
The IUPAC name of 1-[(3E,5E)-4-(3,5-diphenylphenyl)-6-(4-methylphenyl)hepta-1,3,5-trien-2-yl]-3,5-diphenylbenzene (CID 144969249) is 1-[(3E,5E)-4-(3,5-diphenylphenyl)-6-(4-methylphenyl)hepta-1,3,5-trien-2-yl]-3,5-diphenylbenzene.
What is the SMILES notation for 1-[(3E,5E)-4-(3,5-diphenylphenyl)-6-(4-methylphenyl)hepta-1,3,5-trien-2-yl]-3,5-diphenylbenzene?
The canonical SMILES for 1-[(3E,5E)-4-(3,5-diphenylphenyl)-6-(4-methylphenyl)hepta-1,3,5-trien-2-yl]-3,5-diphenylbenzene is C=C(/C=C(\C=C(/C)c1ccc(C)cc1)c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1cc(-c2ccccc2)cc(-c2ccccc2)c1.
What is the InChIKey of 1-[(3E,5E)-4-(3,5-diphenylphenyl)-6-(4-methylphenyl)hepta-1,3,5-trien-2-yl]-3,5-diphenylbenzene?
The InChIKey is RRPMHABGMMAIEL-FFHRUTIYSA-N. The full InChI is InChI=1S/C50H40/c1-36-24-26-39(27-25-36)37(2)28-45(50-34-48(42-20-12-6-13-21-42)33-49(35-50)43-22-14-7-15-23-43)29-38(3)44-30-46(40-16-8-4-9-17-40)32-47(31-44)41-18-10-5-11-19-41/h4-35H,3H2,1-2H3/b37-28+,45-29+.
What are the key properties of 1-[(3E,5E)-4-(3,5-diphenylphenyl)-6-(4-methylphenyl)hepta-1,3,5-trien-2-yl]-3,5-diphenylbenzene?
1-[(3E,5E)-4-(3,5-diphenylphenyl)-6-(4-methylphenyl)hepta-1,3,5-trien-2-yl]-3,5-diphenylbenzene has a molecular weight of 640.87 g/mol, XLogP of 13.86, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E)-4-(3,5-diphenylphenyl)-6-(4-methylphenyl)hepta-1,3,5-trien-2-yl]-3,5-diphenylbenzene is sourced from PubChem (CID 144969249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).