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

C41H40 — CID 143388720

IUPAC1-[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
SMILESC/C=C\C=C(/C=C\C)c1cccc(-c2cc(-c3ccccc3)cc(-c3cccc(C(/C=C\CC)=C/C=C\C)c3)c2)c1
InChIInChI=1S/C41H40/c1-5-9-18-32(17-8-4)35-23-15-25-37(27-35)40-29-39(34-21-13-12-14-22-34)30-41(31-40)38-26-16-24-36(28-38)33(19-10-6-2)20-11-7-3/h5-6,8-31H,7H2,1-4H3/b9-5-,10-6-,17-8-,20-11-,32-18+,33-19+
InChIKeyXQZVKEURTNYFEC-BSFNQJOHSA-N
MW532.77 g/mol
LogP12.15
Rot. Bonds10

About 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

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 (PubChem CID 143388720) has the molecular formula C41H40 and a molecular weight of 532.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID143388720
Molecular FormulaC41H40
Molecular Weight532.77 g/mol
Exact Mass532.31
IUPAC Name1-[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
SMILESC/C=C\C=C(/C=C\C)c1cccc(-c2cc(-c3ccccc3)cc(-c3cccc(C(/C=C\CC)=C/C=C\C)c3)c2)c1
InChIInChI=1S/C41H40/c1-5-9-18-32(17-8-4)35-23-15-25-37(27-35)40-29-39(34-21-13-12-14-22-34)30-41(31-40)38-26-16-24-36(28-38)33(19-10-6-2)20-11-7-3/h5-6,8-31H,7H2,1-4H3/b9-5-,10-6-,17-8-,20-11-,32-18+,33-19+
InChIKeyXQZVKEURTNYFEC-BSFNQJOHSA-N
XLogP12.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C\C=C(/C=C\C)c1cccc(-c2cc(-c3ccccc3)cc(-c3cccc(C(/C=C\CC)=C/C=C\C)c3)c2)c1.
What is the InChIKey of 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?
The InChIKey is XQZVKEURTNYFEC-BSFNQJOHSA-N. The full InChI is InChI=1S/C41H40/c1-5-9-18-32(17-8-4)35-23-15-25-37(27-35)40-29-39(34-21-13-12-14-22-34)30-41(31-40)38-26-16-24-36(28-38)33(19-10-6-2)20-11-7-3/h5-6,8-31H,7H2,1-4H3/b9-5-,10-6-,17-8-,20-11-,32-18+,33-19+.
What are the key properties of 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?
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 has a molecular weight of 532.77 g/mol, XLogP of 12.15, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143388720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).