2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine

C40H26N4 — CID 86669952

IUPAC2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccnc4)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C40H26N4/c1-3-12-27(13-4-1)38-42-39(28-14-5-2-6-15-28)44-40(43-38)33-23-31(30-17-11-21-41-26-30)22-32(24-33)37-25-29-16-7-8-18-34(29)35-19-9-10-20-36(35)37/h1-26H
InChIKeyFCBSUHZOYMBLIX-UHFFFAOYSA-N
MW562.68 g/mol
LogP9.91
Rot. Bonds5

About 2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine

2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 86669952) has the molecular formula C40H26N4 and a molecular weight of 562.68 g/mol. Its IUPAC name is 2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine
PubChem CID86669952
Molecular FormulaC40H26N4
Molecular Weight562.68 g/mol
Exact Mass562.22
IUPAC Name2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccnc4)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C40H26N4/c1-3-12-27(13-4-1)38-42-39(28-14-5-2-6-15-28)44-40(43-38)33-23-31(30-17-11-21-41-26-30)22-32(24-33)37-25-29-16-7-8-18-34(29)35-19-9-10-20-36(35)37/h1-26H
InChIKeyFCBSUHZOYMBLIX-UHFFFAOYSA-N
XLogP9.91
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine (CID 86669952) is 2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccnc4)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1.
What is the InChIKey of 2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine?
The InChIKey is FCBSUHZOYMBLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4/c1-3-12-27(13-4-1)38-42-39(28-14-5-2-6-15-28)44-40(43-38)33-23-31(30-17-11-21-41-26-30)22-32(24-33)37-25-29-16-7-8-18-34(29)35-19-9-10-20-36(35)37/h1-26H.
What are the key properties of 2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine?
2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 562.68 g/mol, XLogP of 9.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 86669952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).