2-(3-chloro-4-fluorophenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine

C29H17ClFN3 — CID 162486353

IUPAC2-(3-chloro-4-fluorophenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
SMILESFc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(ccc5ccccc54)c3)n2)cc1Cl
InChIInChI=1S/C29H17ClFN3/c30-25-17-22(13-15-26(25)31)29-33-27(19-7-2-1-3-8-19)32-28(34-29)21-12-14-24-20(16-21)11-10-18-6-4-5-9-23(18)24/h1-17H
InChIKeyFHMPCYUJCUUQIN-UHFFFAOYSA-N
MW461.93 g/mol
LogP7.97
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine

2-(3-chloro-4-fluorophenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine (PubChem CID 162486353) has the molecular formula C29H17ClFN3 and a molecular weight of 461.93 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
PubChem CID162486353
Molecular FormulaC29H17ClFN3
Molecular Weight461.93 g/mol
Exact Mass461.11
IUPAC Name2-(3-chloro-4-fluorophenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
SMILESFc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(ccc5ccccc54)c3)n2)cc1Cl
InChIInChI=1S/C29H17ClFN3/c30-25-17-22(13-15-26(25)31)29-33-27(19-7-2-1-3-8-19)32-28(34-29)21-12-14-24-20(16-21)11-10-18-6-4-5-9-23(18)24/h1-17H
InChIKeyFHMPCYUJCUUQIN-UHFFFAOYSA-N
XLogP7.97
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.93
LogP ≤ 57.97
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 2-(3-chloro-4-fluorophenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine (CID 162486353) is 2-(3-chloro-4-fluorophenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine is Fc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(ccc5ccccc54)c3)n2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?
The InChIKey is FHMPCYUJCUUQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17ClFN3/c30-25-17-22(13-15-26(25)31)29-33-27(19-7-2-1-3-8-19)32-28(34-29)21-12-14-24-20(16-21)11-10-18-6-4-5-9-23(18)24/h1-17H.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?
2-(3-chloro-4-fluorophenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine has a molecular weight of 461.93 g/mol, XLogP of 7.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 162486353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).