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

C45H27N5 — CID 118332161

IUPAC4-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridin-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)nc(-c2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c2)c2ccc4ccccc4c23)cc1
InChIInChI=1S/C45H27N5/c46-28-29-18-20-30(21-19-29)34-23-24-38-40(27-34)47-42(39-25-22-31-10-7-8-17-37(31)41(38)39)35-15-9-16-36(26-35)45-49-43(32-11-3-1-4-12-32)48-44(50-45)33-13-5-2-6-14-33/h1-27H
InChIKeyCEKJNMLNGWLIHR-UHFFFAOYSA-N
MW637.75 g/mol
LogP10.93
Rot. Bonds5

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

4-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridin-3-yl]benzonitrile (PubChem CID 118332161) has the molecular formula C45H27N5 and a molecular weight of 637.75 g/mol. Its IUPAC name is 4-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridin-3-yl]benzonitrile
PubChem CID118332161
Molecular FormulaC45H27N5
Molecular Weight637.75 g/mol
Exact Mass637.23
IUPAC Name4-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridin-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)nc(-c2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c2)c2ccc4ccccc4c23)cc1
InChIInChI=1S/C45H27N5/c46-28-29-18-20-30(21-19-29)34-23-24-38-40(27-34)47-42(39-25-22-31-10-7-8-17-37(31)41(38)39)35-15-9-16-36(26-35)45-49-43(32-11-3-1-4-12-32)48-44(50-45)33-13-5-2-6-14-33/h1-27H
InChIKeyCEKJNMLNGWLIHR-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-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridin-3-yl]benzonitrile?
The IUPAC name of 4-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridin-3-yl]benzonitrile (CID 118332161) is 4-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridin-3-yl]benzonitrile.
What is the SMILES notation for 4-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridin-3-yl]benzonitrile?
The canonical SMILES for 4-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridin-3-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)nc(-c2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c2)c2ccc4ccccc4c23)cc1.
What is the InChIKey of 4-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridin-3-yl]benzonitrile?
The InChIKey is CEKJNMLNGWLIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5/c46-28-29-18-20-30(21-19-29)34-23-24-38-40(27-34)47-42(39-25-22-31-10-7-8-17-37(31)41(38)39)35-15-9-16-36(26-35)45-49-43(32-11-3-1-4-12-32)48-44(50-45)33-13-5-2-6-14-33/h1-27H.
What are the key properties of 4-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridin-3-yl]benzonitrile?
4-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridin-3-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-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridin-3-yl]benzonitrile is sourced from PubChem (CID 118332161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).