1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene

C58H38 — CID 59391073

IUPAC1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene
SMILESc1ccc(-c2cccc(-c3cc(-c4ccccc4)c4ccc5c(-c6cccc(-c7ccccc7)c6)cc(-c6cccc(-c7ccccc7)c6)c6ccc3c4c56)c2)cc1
InChIInChI=1S/C58H38/c1-5-16-39(17-6-1)43-24-13-27-46(34-43)54-37-53(42-22-11-4-12-23-42)49-30-31-51-55(47-28-14-25-44(35-47)40-18-7-2-8-19-40)38-56(52-33-32-50(54)57(49)58(51)52)48-29-15-26-45(36-48)41-20-9-3-10-21-41/h1-38H
InChIKeyFNWMTHGAPDDBLG-UHFFFAOYSA-N
MW734.94 g/mol
LogP16.25
Rot. Bonds7

About 1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene

1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene (PubChem CID 59391073) has the molecular formula C58H38 and a molecular weight of 734.94 g/mol. Its IUPAC name is 1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene.

Molecular Properties

Compound Name1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene
PubChem CID59391073
Molecular FormulaC58H38
Molecular Weight734.94 g/mol
Exact Mass734.30
IUPAC Name1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene
SMILESc1ccc(-c2cccc(-c3cc(-c4ccccc4)c4ccc5c(-c6cccc(-c7ccccc7)c6)cc(-c6cccc(-c7ccccc7)c6)c6ccc3c4c56)c2)cc1
InChIInChI=1S/C58H38/c1-5-16-39(17-6-1)43-24-13-27-46(34-43)54-37-53(42-22-11-4-12-23-42)49-30-31-51-55(47-28-14-25-44(35-47)40-18-7-2-8-19-40)38-56(52-33-32-50(54)57(49)58(51)52)48-29-15-26-45(36-48)41-20-9-3-10-21-41/h1-38H
InChIKeyFNWMTHGAPDDBLG-UHFFFAOYSA-N
XLogP16.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.94
LogP ≤ 516.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene?
The IUPAC name of 1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene (CID 59391073) is 1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene.
What is the SMILES notation for 1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene?
The canonical SMILES for 1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene is c1ccc(-c2cccc(-c3cc(-c4ccccc4)c4ccc5c(-c6cccc(-c7ccccc7)c6)cc(-c6cccc(-c7ccccc7)c6)c6ccc3c4c56)c2)cc1.
What is the InChIKey of 1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene?
The InChIKey is FNWMTHGAPDDBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38/c1-5-16-39(17-6-1)43-24-13-27-46(34-43)54-37-53(42-22-11-4-12-23-42)49-30-31-51-55(47-28-14-25-44(35-47)40-18-7-2-8-19-40)38-56(52-33-32-50(54)57(49)58(51)52)48-29-15-26-45(36-48)41-20-9-3-10-21-41/h1-38H.
What are the key properties of 1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene?
1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene has a molecular weight of 734.94 g/mol, XLogP of 16.25, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene is sourced from PubChem (CID 59391073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).