4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenylbenzo[k]phenanthridin-6-yl]benzonitrile

C45H27N5 — CID 118332356

IUPAC4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenylbenzo[k]phenanthridin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3c2cc(-c2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C45H27N5/c46-28-29-20-22-31(23-21-29)42-39-27-38(30-12-4-1-5-13-30)35-18-10-11-19-36(35)41(39)37-25-24-34(26-40(37)47-42)45-49-43(32-14-6-2-7-15-32)48-44(50-45)33-16-8-3-9-17-33/h1-27H
InChIKeyMGVMEIOLODVRQY-UHFFFAOYSA-N
MW637.75 g/mol
LogP10.93
Rot. Bonds5

About 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenylbenzo[k]phenanthridin-6-yl]benzonitrile

4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenylbenzo[k]phenanthridin-6-yl]benzonitrile (PubChem CID 118332356) has the molecular formula C45H27N5 and a molecular weight of 637.75 g/mol. Its IUPAC name is 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenylbenzo[k]phenanthridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenylbenzo[k]phenanthridin-6-yl]benzonitrile
PubChem CID118332356
Molecular FormulaC45H27N5
Molecular Weight637.75 g/mol
Exact Mass637.23
IUPAC Name4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenylbenzo[k]phenanthridin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3c2cc(-c2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C45H27N5/c46-28-29-20-22-31(23-21-29)42-39-27-38(30-12-4-1-5-13-30)35-18-10-11-19-36(35)41(39)37-25-24-34(26-40(37)47-42)45-49-43(32-14-6-2-7-15-32)48-44(50-45)33-16-8-3-9-17-33/h1-27H
InChIKeyMGVMEIOLODVRQY-UHFFFAOYSA-N
XLogP10.93
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.75
LogP ≤ 510.93
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)-8-phenylbenzo[k]phenanthridin-6-yl]benzonitrile?
The IUPAC name of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenylbenzo[k]phenanthridin-6-yl]benzonitrile (CID 118332356) is 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenylbenzo[k]phenanthridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenylbenzo[k]phenanthridin-6-yl]benzonitrile?
The canonical SMILES for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenylbenzo[k]phenanthridin-6-yl]benzonitrile is N#Cc1ccc(-c2nc3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3c2cc(-c2ccccc2)c2ccccc23)cc1.
What is the InChIKey of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenylbenzo[k]phenanthridin-6-yl]benzonitrile?
The InChIKey is MGVMEIOLODVRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5/c46-28-29-20-22-31(23-21-29)42-39-27-38(30-12-4-1-5-13-30)35-18-10-11-19-36(35)41(39)37-25-24-34(26-40(37)47-42)45-49-43(32-14-6-2-7-15-32)48-44(50-45)33-16-8-3-9-17-33/h1-27H.
What are the key properties of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenylbenzo[k]phenanthridin-6-yl]benzonitrile?
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-phenylbenzo[k]phenanthridin-6-yl]benzonitrile has a molecular weight of 637.75 g/mol, XLogP of 10.93, 5 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)-8-phenylbenzo[k]phenanthridin-6-yl]benzonitrile is sourced from PubChem (CID 118332356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).