1-(1,8,8-triphenylocta-1,2,3,4,5,6,7-heptaenyl)-4-(1,8,8-triphenylocta-1,2,3,4,6,7-hexaenyl)benzene

C58H36 — CID 134976294

IUPAC1-(1,8,8-triphenylocta-1,2,3,4,5,6,7-heptaenyl)-4-(1,8,8-triphenylocta-1,2,3,4,6,7-hexaenyl)benzene
SMILESC(=C=C=C=C(c1ccccc1)c1ccc(C(=C=C=C=CC=C=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1)=C=C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C58H36/c1(23-39-55(47-27-11-5-12-28-47)48-29-13-6-14-30-48)3-25-41-57(51-35-19-9-20-36-51)53-43-45-54(46-44-53)58(52-37-21-10-22-38-52)42-26-4-2-24-40-56(49-31-15-7-16-32-49)50-33-17-8-18-34-50/h1,5-23,27-38,43-46H
InChIKeyFQDNDJWVSBEVRP-UHFFFAOYSA-N
MW732.93 g/mol
LogP13.81
Rot. Bonds9

About 1-(1,8,8-triphenylocta-1,2,3,4,5,6,7-heptaenyl)-4-(1,8,8-triphenylocta-1,2,3,4,6,7-hexaenyl)benzene

1-(1,8,8-triphenylocta-1,2,3,4,5,6,7-heptaenyl)-4-(1,8,8-triphenylocta-1,2,3,4,6,7-hexaenyl)benzene (PubChem CID 134976294) has the molecular formula C58H36 and a molecular weight of 732.93 g/mol. Its IUPAC name is 1-(1,8,8-triphenylocta-1,2,3,4,5,6,7-heptaenyl)-4-(1,8,8-triphenylocta-1,2,3,4,6,7-hexaenyl)benzene.

Molecular Properties

Compound Name1-(1,8,8-triphenylocta-1,2,3,4,5,6,7-heptaenyl)-4-(1,8,8-triphenylocta-1,2,3,4,6,7-hexaenyl)benzene
PubChem CID134976294
Molecular FormulaC58H36
Molecular Weight732.93 g/mol
Exact Mass732.28
IUPAC Name1-(1,8,8-triphenylocta-1,2,3,4,5,6,7-heptaenyl)-4-(1,8,8-triphenylocta-1,2,3,4,6,7-hexaenyl)benzene
SMILESC(=C=C=C=C(c1ccccc1)c1ccc(C(=C=C=C=CC=C=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1)=C=C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C58H36/c1(23-39-55(47-27-11-5-12-28-47)48-29-13-6-14-30-48)3-25-41-57(51-35-19-9-20-36-51)53-43-45-54(46-44-53)58(52-37-21-10-22-38-52)42-26-4-2-24-40-56(49-31-15-7-16-32-49)50-33-17-8-18-34-50/h1,5-23,27-38,43-46H
InChIKeyFQDNDJWVSBEVRP-UHFFFAOYSA-N
XLogP13.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.93
LogP ≤ 513.81
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-(1,8,8-triphenylocta-1,2,3,4,5,6,7-heptaenyl)-4-(1,8,8-triphenylocta-1,2,3,4,6,7-hexaenyl)benzene?
The IUPAC name of 1-(1,8,8-triphenylocta-1,2,3,4,5,6,7-heptaenyl)-4-(1,8,8-triphenylocta-1,2,3,4,6,7-hexaenyl)benzene (CID 134976294) is 1-(1,8,8-triphenylocta-1,2,3,4,5,6,7-heptaenyl)-4-(1,8,8-triphenylocta-1,2,3,4,6,7-hexaenyl)benzene.
What is the SMILES notation for 1-(1,8,8-triphenylocta-1,2,3,4,5,6,7-heptaenyl)-4-(1,8,8-triphenylocta-1,2,3,4,6,7-hexaenyl)benzene?
The canonical SMILES for 1-(1,8,8-triphenylocta-1,2,3,4,5,6,7-heptaenyl)-4-(1,8,8-triphenylocta-1,2,3,4,6,7-hexaenyl)benzene is C(=C=C=C=C(c1ccccc1)c1ccc(C(=C=C=C=CC=C=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1)=C=C=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(1,8,8-triphenylocta-1,2,3,4,5,6,7-heptaenyl)-4-(1,8,8-triphenylocta-1,2,3,4,6,7-hexaenyl)benzene?
The InChIKey is FQDNDJWVSBEVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36/c1(23-39-55(47-27-11-5-12-28-47)48-29-13-6-14-30-48)3-25-41-57(51-35-19-9-20-36-51)53-43-45-54(46-44-53)58(52-37-21-10-22-38-52)42-26-4-2-24-40-56(49-31-15-7-16-32-49)50-33-17-8-18-34-50/h1,5-23,27-38,43-46H.
What are the key properties of 1-(1,8,8-triphenylocta-1,2,3,4,5,6,7-heptaenyl)-4-(1,8,8-triphenylocta-1,2,3,4,6,7-hexaenyl)benzene?
1-(1,8,8-triphenylocta-1,2,3,4,5,6,7-heptaenyl)-4-(1,8,8-triphenylocta-1,2,3,4,6,7-hexaenyl)benzene has a molecular weight of 732.93 g/mol, XLogP of 13.81, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,8,8-triphenylocta-1,2,3,4,5,6,7-heptaenyl)-4-(1,8,8-triphenylocta-1,2,3,4,6,7-hexaenyl)benzene is sourced from PubChem (CID 134976294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).