1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene

C50H30 — CID 59775997

IUPAC1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
SMILESc1ccc(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)ccc2-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2)cc1
InChIInChI=1S/C50H30/c1-2-6-31(7-3-1)46-30-40(43-26-21-39-19-17-35-9-5-11-37-23-29-45(43)50(39)48(35)37)24-27-42(46)33-14-12-32(13-15-33)41-25-20-38-18-16-34-8-4-10-36-22-28-44(41)49(38)47(34)36/h1-30H
InChIKeyYNAPFLDYZVJESD-UHFFFAOYSA-N
MW630.79 g/mol
LogP14.15
Rot. Bonds4

About 1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene

1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene (PubChem CID 59775997) has the molecular formula C50H30 and a molecular weight of 630.79 g/mol. Its IUPAC name is 1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene.

Molecular Properties

Compound Name1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
PubChem CID59775997
Molecular FormulaC50H30
Molecular Weight630.79 g/mol
Exact Mass630.23
IUPAC Name1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
SMILESc1ccc(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)ccc2-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2)cc1
InChIInChI=1S/C50H30/c1-2-6-31(7-3-1)46-30-40(43-26-21-39-19-17-35-9-5-11-37-23-29-45(43)50(39)48(35)37)24-27-42(46)33-14-12-32(13-15-33)41-25-20-38-18-16-34-8-4-10-36-22-28-44(41)49(38)47(34)36/h1-30H
InChIKeyYNAPFLDYZVJESD-UHFFFAOYSA-N
XLogP14.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 514.15
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-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene?
The IUPAC name of 1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene (CID 59775997) is 1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene.
What is the SMILES notation for 1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene?
The canonical SMILES for 1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene is c1ccc(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)ccc2-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2)cc1.
What is the InChIKey of 1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene?
The InChIKey is YNAPFLDYZVJESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30/c1-2-6-31(7-3-1)46-30-40(43-26-21-39-19-17-35-9-5-11-37-23-29-45(43)50(39)48(35)37)24-27-42(46)33-14-12-32(13-15-33)41-25-20-38-18-16-34-8-4-10-36-22-28-44(41)49(38)47(34)36/h1-30H.
What are the key properties of 1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene?
1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene has a molecular weight of 630.79 g/mol, XLogP of 14.15, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene is sourced from PubChem (CID 59775997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).