1-[(1Z,3E)-3-(4-methylphenyl)hexa-1,3,5-trienyl]-4-(3-phenylphenyl)benzene

C31H26 — CID 145299688

IUPAC1-[(1Z,3E)-3-(4-methylphenyl)hexa-1,3,5-trienyl]-4-(3-phenylphenyl)benzene
SMILESC=C/C=C(\C=C/c1ccc(-c2cccc(-c3ccccc3)c2)cc1)c1ccc(C)cc1
InChIInChI=1S/C31H26/c1-3-8-26(28-18-13-24(2)14-19-28)20-15-25-16-21-29(22-17-25)31-12-7-11-30(23-31)27-9-5-4-6-10-27/h3-23H,1H2,2H3/b20-15-,26-8+
InChIKeySSOORBAKMCMBSB-GKNGVQOFSA-N
MW398.55 g/mol
LogP8.61
Rot. Bonds6

About 1-[(1Z,3E)-3-(4-methylphenyl)hexa-1,3,5-trienyl]-4-(3-phenylphenyl)benzene

1-[(1Z,3E)-3-(4-methylphenyl)hexa-1,3,5-trienyl]-4-(3-phenylphenyl)benzene (PubChem CID 145299688) has the molecular formula C31H26 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[(1Z,3E)-3-(4-methylphenyl)hexa-1,3,5-trienyl]-4-(3-phenylphenyl)benzene.

Molecular Properties

Compound Name1-[(1Z,3E)-3-(4-methylphenyl)hexa-1,3,5-trienyl]-4-(3-phenylphenyl)benzene
PubChem CID145299688
Molecular FormulaC31H26
Molecular Weight398.55 g/mol
Exact Mass398.20
IUPAC Name1-[(1Z,3E)-3-(4-methylphenyl)hexa-1,3,5-trienyl]-4-(3-phenylphenyl)benzene
SMILESC=C/C=C(\C=C/c1ccc(-c2cccc(-c3ccccc3)c2)cc1)c1ccc(C)cc1
InChIInChI=1S/C31H26/c1-3-8-26(28-18-13-24(2)14-19-28)20-15-25-16-21-29(22-17-25)31-12-7-11-30(23-31)27-9-5-4-6-10-27/h3-23H,1H2,2H3/b20-15-,26-8+
InChIKeySSOORBAKMCMBSB-GKNGVQOFSA-N
XLogP8.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 58.61
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-[(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
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-(3-methylphenyl)-6-phenyl-1,3,5-triazine
CID 144834616
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylbenzene;methane;propane
CID 142497192
(2E,4Z)-3-phenyl-5-(4-phenylphenyl)penta-2,4-dien-1-imine
CID 144554230
1,1'-biphenyl;1,3-diphenylbenzene;1,4-diphenylbenzene;ethane;toluene
CID 165006736
1-methyl-3-(3-phenylphenyl)benzene;prop-1-ene
CID 142561273
1-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]-4-methylbenzene
CID 142164883
buta-1,3-diene;ethane;1-methyl-4-phenylbenzene
CID 143599647
1-methyl-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]benzene
CID 153438411
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,6,12,12-tetramethyl-8-phenylindeno[1,2-b]fluorene
CID 143467691

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z,3E)-3-(4-methylphenyl)hexa-1,3,5-trienyl]-4-(3-phenylphenyl)benzene?
The IUPAC name of 1-[(1Z,3E)-3-(4-methylphenyl)hexa-1,3,5-trienyl]-4-(3-phenylphenyl)benzene (CID 145299688) is 1-[(1Z,3E)-3-(4-methylphenyl)hexa-1,3,5-trienyl]-4-(3-phenylphenyl)benzene.
What is the SMILES notation for 1-[(1Z,3E)-3-(4-methylphenyl)hexa-1,3,5-trienyl]-4-(3-phenylphenyl)benzene?
The canonical SMILES for 1-[(1Z,3E)-3-(4-methylphenyl)hexa-1,3,5-trienyl]-4-(3-phenylphenyl)benzene is C=C/C=C(\C=C/c1ccc(-c2cccc(-c3ccccc3)c2)cc1)c1ccc(C)cc1.
What is the InChIKey of 1-[(1Z,3E)-3-(4-methylphenyl)hexa-1,3,5-trienyl]-4-(3-phenylphenyl)benzene?
The InChIKey is SSOORBAKMCMBSB-GKNGVQOFSA-N. The full InChI is InChI=1S/C31H26/c1-3-8-26(28-18-13-24(2)14-19-28)20-15-25-16-21-29(22-17-25)31-12-7-11-30(23-31)27-9-5-4-6-10-27/h3-23H,1H2,2H3/b20-15-,26-8+.
What are the key properties of 1-[(1Z,3E)-3-(4-methylphenyl)hexa-1,3,5-trienyl]-4-(3-phenylphenyl)benzene?
1-[(1Z,3E)-3-(4-methylphenyl)hexa-1,3,5-trienyl]-4-(3-phenylphenyl)benzene has a molecular weight of 398.55 g/mol, XLogP of 8.61, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z,3E)-3-(4-methylphenyl)hexa-1,3,5-trienyl]-4-(3-phenylphenyl)benzene is sourced from PubChem (CID 145299688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).