1-(1,4,13,15,18-pentakis-phenyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-4-phenylbenzene

C60H48 — CID 123910239

IUPAC1-(1,4,13,15,18-pentakis-phenyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-4-phenylbenzene
SMILESC(=CC=CC(=CC(=CC=Cc1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1)C=CC(=CC(=CC=Cc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C60H48/c1(13-39-57(52-33-17-6-18-34-52)47-59(53-35-19-7-20-36-53)41-23-29-49-25-9-3-10-26-49)2-14-40-58(56-45-43-55(44-46-56)51-31-15-5-16-32-51)48-60(54-37-21-8-22-38-54)42-24-30-50-27-11-4-12-28-50/h1-48H
InChIKeyZPZGINWWLMXDCI-UHFFFAOYSA-N
MW769.04 g/mol
LogP16.08
Rot. Bonds15

About 1-(1,4,13,15,18-pentakis-phenyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-4-phenylbenzene

1-(1,4,13,15,18-pentakis-phenyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-4-phenylbenzene (PubChem CID 123910239) has the molecular formula C60H48 and a molecular weight of 769.04 g/mol. Its IUPAC name is 1-(1,4,13,15,18-pentakis-phenyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-4-phenylbenzene.

Molecular Properties

Compound Name1-(1,4,13,15,18-pentakis-phenyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-4-phenylbenzene
PubChem CID123910239
Molecular FormulaC60H48
Molecular Weight769.04 g/mol
Exact Mass768.38
IUPAC Name1-(1,4,13,15,18-pentakis-phenyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-4-phenylbenzene
SMILESC(=CC=CC(=CC(=CC=Cc1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1)C=CC(=CC(=CC=Cc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C60H48/c1(13-39-57(52-33-17-6-18-34-52)47-59(53-35-19-7-20-36-53)41-23-29-49-25-9-3-10-26-49)2-14-40-58(56-45-43-55(44-46-56)51-31-15-5-16-32-51)48-60(54-37-21-8-22-38-54)42-24-30-50-27-11-4-12-28-50/h1-48H
InChIKeyZPZGINWWLMXDCI-UHFFFAOYSA-N
XLogP16.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.04
LogP ≤ 516.08
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-(1,4,13,15,18-pentakis-phenyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-4-phenylbenzene?
The IUPAC name of 1-(1,4,13,15,18-pentakis-phenyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-4-phenylbenzene (CID 123910239) is 1-(1,4,13,15,18-pentakis-phenyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-4-phenylbenzene.
What is the SMILES notation for 1-(1,4,13,15,18-pentakis-phenyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-4-phenylbenzene?
The canonical SMILES for 1-(1,4,13,15,18-pentakis-phenyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-4-phenylbenzene is C(=CC=CC(=CC(=CC=Cc1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1)C=CC(=CC(=CC=Cc1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(1,4,13,15,18-pentakis-phenyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-4-phenylbenzene?
The InChIKey is ZPZGINWWLMXDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48/c1(13-39-57(52-33-17-6-18-34-52)47-59(53-35-19-7-20-36-53)41-23-29-49-25-9-3-10-26-49)2-14-40-58(56-45-43-55(44-46-56)51-31-15-5-16-32-51)48-60(54-37-21-8-22-38-54)42-24-30-50-27-11-4-12-28-50/h1-48H.
What are the key properties of 1-(1,4,13,15,18-pentakis-phenyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-4-phenylbenzene?
1-(1,4,13,15,18-pentakis-phenyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-4-phenylbenzene has a molecular weight of 769.04 g/mol, XLogP of 16.08, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4,13,15,18-pentakis-phenyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-6-yl)-4-phenylbenzene is sourced from PubChem (CID 123910239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).