4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[k]phenanthridin-6-yl]benzonitrile

C39H23N5 — CID 118334130

IUPAC4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[k]phenanthridin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3c2ccc2ccccc23)cc1
InChIInChI=1S/C39H23N5/c40-24-25-15-17-27(18-16-25)36-33-22-19-26-9-7-8-14-31(26)35(33)32-21-20-30(23-34(32)41-36)39-43-37(28-10-3-1-4-11-28)42-38(44-39)29-12-5-2-6-13-29/h1-23H
InChIKeyMEZYAUKOIAYLMG-UHFFFAOYSA-N
MW561.65 g/mol
LogP9.27
Rot. Bonds4

About 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[k]phenanthridin-6-yl]benzonitrile

4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[k]phenanthridin-6-yl]benzonitrile (PubChem CID 118334130) has the molecular formula C39H23N5 and a molecular weight of 561.65 g/mol. Its IUPAC name is 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[k]phenanthridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[k]phenanthridin-6-yl]benzonitrile
PubChem CID118334130
Molecular FormulaC39H23N5
Molecular Weight561.65 g/mol
Exact Mass561.20
IUPAC Name4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[k]phenanthridin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3c2ccc2ccccc23)cc1
InChIInChI=1S/C39H23N5/c40-24-25-15-17-27(18-16-25)36-33-22-19-26-9-7-8-14-31(26)35(33)32-21-20-30(23-34(32)41-36)39-43-37(28-10-3-1-4-11-28)42-38(44-39)29-12-5-2-6-13-29/h1-23H
InChIKeyMEZYAUKOIAYLMG-UHFFFAOYSA-N
XLogP9.27
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[k]phenanthridin-6-yl]benzonitrile?
The IUPAC name of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[k]phenanthridin-6-yl]benzonitrile (CID 118334130) is 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[k]phenanthridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[k]phenanthridin-6-yl]benzonitrile?
The canonical SMILES for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[k]phenanthridin-6-yl]benzonitrile is N#Cc1ccc(-c2nc3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3c2ccc2ccccc23)cc1.
What is the InChIKey of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[k]phenanthridin-6-yl]benzonitrile?
The InChIKey is MEZYAUKOIAYLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N5/c40-24-25-15-17-27(18-16-25)36-33-22-19-26-9-7-8-14-31(26)35(33)32-21-20-30(23-34(32)41-36)39-43-37(28-10-3-1-4-11-28)42-38(44-39)29-12-5-2-6-13-29/h1-23H.
What are the key properties of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[k]phenanthridin-6-yl]benzonitrile?
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[k]phenanthridin-6-yl]benzonitrile has a molecular weight of 561.65 g/mol, XLogP of 9.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[k]phenanthridin-6-yl]benzonitrile is sourced from PubChem (CID 118334130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).