4-(4-phenanthren-9-ylphenyl)-1-(3-phenylpropyl)triazole

C31H25N3 — CID 51355699

IUPAC4-(4-phenanthren-9-ylphenyl)-1-(3-phenylpropyl)triazole
SMILESc1ccc(CCCn2cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)nn2)cc1
InChIInChI=1S/C31H25N3/c1-2-9-23(10-3-1)11-8-20-34-22-31(32-33-34)25-18-16-24(17-19-25)30-21-26-12-4-5-13-27(26)28-14-6-7-15-29(28)30/h1-7,9-10,12-19,21-22H,8,11,20H2
InChIKeyJTFMFLAIQXJSOT-UHFFFAOYSA-N
MW439.56 g/mol
LogP7.55
Rot. Bonds6

About 4-(4-phenanthren-9-ylphenyl)-1-(3-phenylpropyl)triazole

4-(4-phenanthren-9-ylphenyl)-1-(3-phenylpropyl)triazole (PubChem CID 51355699) has the molecular formula C31H25N3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-(4-phenanthren-9-ylphenyl)-1-(3-phenylpropyl)triazole.

Molecular Properties

Compound Name4-(4-phenanthren-9-ylphenyl)-1-(3-phenylpropyl)triazole
PubChem CID51355699
Molecular FormulaC31H25N3
Molecular Weight439.56 g/mol
Exact Mass439.20
IUPAC Name4-(4-phenanthren-9-ylphenyl)-1-(3-phenylpropyl)triazole
SMILESc1ccc(CCCn2cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)nn2)cc1
InChIInChI=1S/C31H25N3/c1-2-9-23(10-3-1)11-8-20-34-22-31(32-33-34)25-18-16-24(17-19-25)30-21-26-12-4-5-13-27(26)28-14-6-7-15-29(28)30/h1-7,9-10,12-19,21-22H,8,11,20H2
InChIKeyJTFMFLAIQXJSOT-UHFFFAOYSA-N
XLogP7.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 57.55
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 4-(4-phenanthren-9-ylphenyl)-1-(3-phenylpropyl)triazole?
The IUPAC name of 4-(4-phenanthren-9-ylphenyl)-1-(3-phenylpropyl)triazole (CID 51355699) is 4-(4-phenanthren-9-ylphenyl)-1-(3-phenylpropyl)triazole.
What is the SMILES notation for 4-(4-phenanthren-9-ylphenyl)-1-(3-phenylpropyl)triazole?
The canonical SMILES for 4-(4-phenanthren-9-ylphenyl)-1-(3-phenylpropyl)triazole is c1ccc(CCCn2cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)nn2)cc1.
What is the InChIKey of 4-(4-phenanthren-9-ylphenyl)-1-(3-phenylpropyl)triazole?
The InChIKey is JTFMFLAIQXJSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3/c1-2-9-23(10-3-1)11-8-20-34-22-31(32-33-34)25-18-16-24(17-19-25)30-21-26-12-4-5-13-27(26)28-14-6-7-15-29(28)30/h1-7,9-10,12-19,21-22H,8,11,20H2.
What are the key properties of 4-(4-phenanthren-9-ylphenyl)-1-(3-phenylpropyl)triazole?
4-(4-phenanthren-9-ylphenyl)-1-(3-phenylpropyl)triazole has a molecular weight of 439.56 g/mol, XLogP of 7.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenanthren-9-ylphenyl)-1-(3-phenylpropyl)triazole is sourced from PubChem (CID 51355699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).