5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole

C40H25N3 — CID 118311578

IUPAC5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole
SMILESc1ccc(-n2nc(-c3ccc4ccc5cccc6ccc3c4c56)nc2-c2ccc(-c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C40H25N3/c1-2-11-34(12-3-1)43-40(31-18-13-27(14-19-31)33-20-15-26-7-4-5-8-32(26)25-33)41-39(42-43)36-24-22-30-17-16-28-9-6-10-29-21-23-35(36)38(30)37(28)29/h1-25H
InChIKeyCVZWJOUQDIYCKH-UHFFFAOYSA-N
MW547.66 g/mol
LogP10.32
Rot. Bonds4

About 5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole

5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole (PubChem CID 118311578) has the molecular formula C40H25N3 and a molecular weight of 547.66 g/mol. Its IUPAC name is 5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole
PubChem CID118311578
Molecular FormulaC40H25N3
Molecular Weight547.66 g/mol
Exact Mass547.20
IUPAC Name5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole
SMILESc1ccc(-n2nc(-c3ccc4ccc5cccc6ccc3c4c56)nc2-c2ccc(-c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C40H25N3/c1-2-11-34(12-3-1)43-40(31-18-13-27(14-19-31)33-20-15-26-7-4-5-8-32(26)25-33)41-39(42-43)36-24-22-30-17-16-28-9-6-10-29-21-23-35(36)38(30)37(28)29/h1-25H
InChIKeyCVZWJOUQDIYCKH-UHFFFAOYSA-N
XLogP10.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole?
The IUPAC name of 5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole (CID 118311578) is 5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole.
What is the SMILES notation for 5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole?
The canonical SMILES for 5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole is c1ccc(-n2nc(-c3ccc4ccc5cccc6ccc3c4c56)nc2-c2ccc(-c3ccc4ccccc4c3)cc2)cc1.
What is the InChIKey of 5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole?
The InChIKey is CVZWJOUQDIYCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3/c1-2-11-34(12-3-1)43-40(31-18-13-27(14-19-31)33-20-15-26-7-4-5-8-32(26)25-33)41-39(42-43)36-24-22-30-17-16-28-9-6-10-29-21-23-35(36)38(30)37(28)29/h1-25H.
What are the key properties of 5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole?
5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole has a molecular weight of 547.66 g/mol, XLogP of 10.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole is sourced from PubChem (CID 118311578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).