1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene

C54H32 — CID 169303134

IUPAC1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene
SMILESc1ccc(-c2ccc3ccc4cccc5ccc2c3c45)c(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)ccc2-c2cccc3ccccc23)c1
InChIInChI=1S/C54H32/c1-2-14-41-33(8-1)9-7-17-43(41)47-29-26-40(42-27-22-38-20-18-34-10-5-12-36-24-30-48(42)53(38)51(34)36)32-50(47)45-16-4-3-15-44(45)46-28-23-39-21-19-35-11-6-13-37-25-31-49(46)54(39)52(35)37/h1-32H
InChIKeyVVLZPONZSASGFE-UHFFFAOYSA-N
MW680.85 g/mol
LogP15.30
Rot. Bonds4

About 1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene

1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene (PubChem CID 169303134) has the molecular formula C54H32 and a molecular weight of 680.85 g/mol. Its IUPAC name is 1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene.

Molecular Properties

Compound Name1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene
PubChem CID169303134
Molecular FormulaC54H32
Molecular Weight680.85 g/mol
Exact Mass680.25
IUPAC Name1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene
SMILESc1ccc(-c2ccc3ccc4cccc5ccc2c3c45)c(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)ccc2-c2cccc3ccccc23)c1
InChIInChI=1S/C54H32/c1-2-14-41-33(8-1)9-7-17-43(41)47-29-26-40(42-27-22-38-20-18-34-10-5-12-36-24-30-48(42)53(38)51(34)36)32-50(47)45-16-4-3-15-44(45)46-28-23-39-21-19-35-11-6-13-37-25-31-49(46)54(39)52(35)37/h1-32H
InChIKeyVVLZPONZSASGFE-UHFFFAOYSA-N
XLogP15.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 515.30
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-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene?
The IUPAC name of 1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene (CID 169303134) is 1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene.
What is the SMILES notation for 1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene?
The canonical SMILES for 1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene is c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)c(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)ccc2-c2cccc3ccccc23)c1.
What is the InChIKey of 1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene?
The InChIKey is VVLZPONZSASGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32/c1-2-14-41-33(8-1)9-7-17-43(41)47-29-26-40(42-27-22-38-20-18-34-10-5-12-36-24-30-48(42)53(38)51(34)36)32-50(47)45-16-4-3-15-44(45)46-28-23-39-21-19-35-11-6-13-37-25-31-49(46)54(39)52(35)37/h1-32H.
What are the key properties of 1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene?
1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene has a molecular weight of 680.85 g/mol, XLogP of 15.30, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene is sourced from PubChem (CID 169303134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).