4-[6-(4-cyanophenyl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,14-dimethylquinolino[4,3-j]phenanthridin-13-yl]benzonitrile

C57H35N7 — CID 134591920

IUPAC4-[6-(4-cyanophenyl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,14-dimethylquinolino[4,3-j]phenanthridin-13-yl]benzonitrile
SMILESCc1c2c(-c3ccc(C#N)cc3)nc3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)ccc3c2c(C)c2c(-c3ccc(C#N)cc3)nc3ccccc3c12
InChIInChI=1S/C57H35N7/c1-34-49-45-18-9-10-19-47(45)60-53(38-24-20-36(32-58)21-25-38)51(49)35(2)50-46-29-28-43(31-48(46)61-54(52(34)50)39-26-22-37(33-59)23-27-39)42-16-11-17-44(30-42)57-63-55(40-12-5-3-6-13-40)62-56(64-57)41-14-7-4-8-15-41/h3-31H,1-2H3
InChIKeyWJBNAKRUGAJMMF-UHFFFAOYSA-N
MW817.96 g/mol
LogP13.64
Rot. Bonds6

About 4-[6-(4-cyanophenyl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,14-dimethylquinolino[4,3-j]phenanthridin-13-yl]benzonitrile

4-[6-(4-cyanophenyl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,14-dimethylquinolino[4,3-j]phenanthridin-13-yl]benzonitrile (PubChem CID 134591920) has the molecular formula C57H35N7 and a molecular weight of 817.96 g/mol. Its IUPAC name is 4-[6-(4-cyanophenyl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,14-dimethylquinolino[4,3-j]phenanthridin-13-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(4-cyanophenyl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,14-dimethylquinolino[4,3-j]phenanthridin-13-yl]benzonitrile
PubChem CID134591920
Molecular FormulaC57H35N7
Molecular Weight817.96 g/mol
Exact Mass817.30
IUPAC Name4-[6-(4-cyanophenyl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,14-dimethylquinolino[4,3-j]phenanthridin-13-yl]benzonitrile
SMILESCc1c2c(-c3ccc(C#N)cc3)nc3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)ccc3c2c(C)c2c(-c3ccc(C#N)cc3)nc3ccccc3c12
InChIInChI=1S/C57H35N7/c1-34-49-45-18-9-10-19-47(45)60-53(38-24-20-36(32-58)21-25-38)51(49)35(2)50-46-29-28-43(31-48(46)61-54(52(34)50)39-26-22-37(33-59)23-27-39)42-16-11-17-44(30-42)57-63-55(40-12-5-3-6-13-40)62-56(64-57)41-14-7-4-8-15-41/h3-31H,1-2H3
InChIKeyWJBNAKRUGAJMMF-UHFFFAOYSA-N
XLogP13.64
TPSA112.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.96
LogP ≤ 513.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-cyanophenyl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,14-dimethylquinolino[4,3-j]phenanthridin-13-yl]benzonitrile?
The IUPAC name of 4-[6-(4-cyanophenyl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,14-dimethylquinolino[4,3-j]phenanthridin-13-yl]benzonitrile (CID 134591920) is 4-[6-(4-cyanophenyl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,14-dimethylquinolino[4,3-j]phenanthridin-13-yl]benzonitrile.
What is the SMILES notation for 4-[6-(4-cyanophenyl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,14-dimethylquinolino[4,3-j]phenanthridin-13-yl]benzonitrile?
The canonical SMILES for 4-[6-(4-cyanophenyl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,14-dimethylquinolino[4,3-j]phenanthridin-13-yl]benzonitrile is Cc1c2c(-c3ccc(C#N)cc3)nc3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)ccc3c2c(C)c2c(-c3ccc(C#N)cc3)nc3ccccc3c12.
What is the InChIKey of 4-[6-(4-cyanophenyl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,14-dimethylquinolino[4,3-j]phenanthridin-13-yl]benzonitrile?
The InChIKey is WJBNAKRUGAJMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N7/c1-34-49-45-18-9-10-19-47(45)60-53(38-24-20-36(32-58)21-25-38)51(49)35(2)50-46-29-28-43(31-48(46)61-54(52(34)50)39-26-22-37(33-59)23-27-39)42-16-11-17-44(30-42)57-63-55(40-12-5-3-6-13-40)62-56(64-57)41-14-7-4-8-15-41/h3-31H,1-2H3.
What are the key properties of 4-[6-(4-cyanophenyl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,14-dimethylquinolino[4,3-j]phenanthridin-13-yl]benzonitrile?
4-[6-(4-cyanophenyl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,14-dimethylquinolino[4,3-j]phenanthridin-13-yl]benzonitrile has a molecular weight of 817.96 g/mol, XLogP of 13.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-cyanophenyl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,14-dimethylquinolino[4,3-j]phenanthridin-13-yl]benzonitrile is sourced from PubChem (CID 134591920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).