[3-[4-penta-1,3-dien-3-yl-3-(4-penta-1,3-dien-2-ylphenyl)-5-(4-penta-2,4-dien-2-ylphenyl)phenyl]phenyl]-phenylmethanone

C46H40O — CID 123166149

IUPAC[3-[4-penta-1,3-dien-3-yl-3-(4-penta-1,3-dien-2-ylphenyl)-5-(4-penta-2,4-dien-2-ylphenyl)phenyl]phenyl]-phenylmethanone
SMILESC=CC=C(C)c1ccc(-c2cc(-c3cccc(C(=O)c4ccccc4)c3)cc(-c3ccc(C(=C)C=CC)cc3)c2C(C=C)=CC)cc1
InChIInChI=1S/C46H40O/c1-7-15-32(5)35-21-25-37(26-22-35)43-30-42(40-19-14-20-41(29-40)46(47)39-17-12-11-13-18-39)31-44(45(43)34(9-3)10-4)38-27-23-36(24-28-38)33(6)16-8-2/h7-31H,1,3,6H2,2,4-5H3
InChIKeyRYACFNGUKGBCSJ-UHFFFAOYSA-N
MW608.83 g/mol
LogP12.69
Rot. Bonds11

About [3-[4-penta-1,3-dien-3-yl-3-(4-penta-1,3-dien-2-ylphenyl)-5-(4-penta-2,4-dien-2-ylphenyl)phenyl]phenyl]-phenylmethanone

[3-[4-penta-1,3-dien-3-yl-3-(4-penta-1,3-dien-2-ylphenyl)-5-(4-penta-2,4-dien-2-ylphenyl)phenyl]phenyl]-phenylmethanone (PubChem CID 123166149) has the molecular formula C46H40O and a molecular weight of 608.83 g/mol. Its IUPAC name is [3-[4-penta-1,3-dien-3-yl-3-(4-penta-1,3-dien-2-ylphenyl)-5-(4-penta-2,4-dien-2-ylphenyl)phenyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-[4-penta-1,3-dien-3-yl-3-(4-penta-1,3-dien-2-ylphenyl)-5-(4-penta-2,4-dien-2-ylphenyl)phenyl]phenyl]-phenylmethanone
PubChem CID123166149
Molecular FormulaC46H40O
Molecular Weight608.83 g/mol
Exact Mass608.31
IUPAC Name[3-[4-penta-1,3-dien-3-yl-3-(4-penta-1,3-dien-2-ylphenyl)-5-(4-penta-2,4-dien-2-ylphenyl)phenyl]phenyl]-phenylmethanone
SMILESC=CC=C(C)c1ccc(-c2cc(-c3cccc(C(=O)c4ccccc4)c3)cc(-c3ccc(C(=C)C=CC)cc3)c2C(C=C)=CC)cc1
InChIInChI=1S/C46H40O/c1-7-15-32(5)35-21-25-37(26-22-35)43-30-42(40-19-14-20-41(29-40)46(47)39-17-12-11-13-18-39)31-44(45(43)34(9-3)10-4)38-27-23-36(24-28-38)33(6)16-8-2/h7-31H,1,3,6H2,2,4-5H3
InChIKeyRYACFNGUKGBCSJ-UHFFFAOYSA-N
XLogP12.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.83
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-penta-1,3-dien-3-yl-3-(4-penta-1,3-dien-2-ylphenyl)-5-(4-penta-2,4-dien-2-ylphenyl)phenyl]phenyl]-phenylmethanone?
The IUPAC name of [3-[4-penta-1,3-dien-3-yl-3-(4-penta-1,3-dien-2-ylphenyl)-5-(4-penta-2,4-dien-2-ylphenyl)phenyl]phenyl]-phenylmethanone (CID 123166149) is [3-[4-penta-1,3-dien-3-yl-3-(4-penta-1,3-dien-2-ylphenyl)-5-(4-penta-2,4-dien-2-ylphenyl)phenyl]phenyl]-phenylmethanone.
What is the SMILES notation for [3-[4-penta-1,3-dien-3-yl-3-(4-penta-1,3-dien-2-ylphenyl)-5-(4-penta-2,4-dien-2-ylphenyl)phenyl]phenyl]-phenylmethanone?
The canonical SMILES for [3-[4-penta-1,3-dien-3-yl-3-(4-penta-1,3-dien-2-ylphenyl)-5-(4-penta-2,4-dien-2-ylphenyl)phenyl]phenyl]-phenylmethanone is C=CC=C(C)c1ccc(-c2cc(-c3cccc(C(=O)c4ccccc4)c3)cc(-c3ccc(C(=C)C=CC)cc3)c2C(C=C)=CC)cc1.
What is the InChIKey of [3-[4-penta-1,3-dien-3-yl-3-(4-penta-1,3-dien-2-ylphenyl)-5-(4-penta-2,4-dien-2-ylphenyl)phenyl]phenyl]-phenylmethanone?
The InChIKey is RYACFNGUKGBCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40O/c1-7-15-32(5)35-21-25-37(26-22-35)43-30-42(40-19-14-20-41(29-40)46(47)39-17-12-11-13-18-39)31-44(45(43)34(9-3)10-4)38-27-23-36(24-28-38)33(6)16-8-2/h7-31H,1,3,6H2,2,4-5H3.
What are the key properties of [3-[4-penta-1,3-dien-3-yl-3-(4-penta-1,3-dien-2-ylphenyl)-5-(4-penta-2,4-dien-2-ylphenyl)phenyl]phenyl]-phenylmethanone?
[3-[4-penta-1,3-dien-3-yl-3-(4-penta-1,3-dien-2-ylphenyl)-5-(4-penta-2,4-dien-2-ylphenyl)phenyl]phenyl]-phenylmethanone has a molecular weight of 608.83 g/mol, XLogP of 12.69, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-penta-1,3-dien-3-yl-3-(4-penta-1,3-dien-2-ylphenyl)-5-(4-penta-2,4-dien-2-ylphenyl)phenyl]phenyl]-phenylmethanone is sourced from PubChem (CID 123166149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).