8-[4-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine

C52H32N6 — CID 122665606

IUPAC8-[4-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc(-c5cc6c(-c7ccc8ccccc8c7)nc7ccccc7c6c6ccccc56)cc4)cc3)nc(-c3ccccn3)n2)nc1
InChIInChI=1S/C52H32N6/c1-2-12-38-31-39(28-23-33(38)11-1)49-44-32-43(40-13-3-4-14-41(40)48(44)42-15-5-6-16-45(42)55-49)36-24-19-34(20-25-36)35-21-26-37(27-22-35)50-56-51(46-17-7-9-29-53-46)58-52(57-50)47-18-8-10-30-54-47/h1-32H
InChIKeyQZAUCHOORSSPBX-UHFFFAOYSA-N
MW740.87 g/mol
LogP12.67
Rot. Bonds6

About 8-[4-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine

8-[4-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine (PubChem CID 122665606) has the molecular formula C52H32N6 and a molecular weight of 740.87 g/mol. Its IUPAC name is 8-[4-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine.

Molecular Properties

Compound Name8-[4-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
PubChem CID122665606
Molecular FormulaC52H32N6
Molecular Weight740.87 g/mol
Exact Mass740.27
IUPAC Name8-[4-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc(-c5cc6c(-c7ccc8ccccc8c7)nc7ccccc7c6c6ccccc56)cc4)cc3)nc(-c3ccccn3)n2)nc1
InChIInChI=1S/C52H32N6/c1-2-12-38-31-39(28-23-33(38)11-1)49-44-32-43(40-13-3-4-14-41(40)48(44)42-15-5-6-16-45(42)55-49)36-24-19-34(20-25-36)35-21-26-37(27-22-35)50-56-51(46-17-7-9-29-53-46)58-52(57-50)47-18-8-10-30-54-47/h1-32H
InChIKeyQZAUCHOORSSPBX-UHFFFAOYSA-N
XLogP12.67
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.87
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-naphthalen-2-yl-8-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]benzo[k]phenanthridine
CID 122666089
8-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665427
6-naphthalen-2-yl-8-[4-[4-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122666016
6-naphthalen-2-yl-8-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]benzo[k]phenanthridine
CID 122666018
8-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665988
6-naphthalen-2-yl-8-[4-(4-phenylquinazolin-2-yl)phenyl]benzo[k]phenanthridine
CID 122665789
8-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665704
8-[4,6-di(quinolin-8-yl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665867
8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665355
8-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665862
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylbenzo[k]phenanthridine
CID 118332224
6-naphthalen-2-yl-8-[4-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665741

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine?
The IUPAC name of 8-[4-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine (CID 122665606) is 8-[4-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine.
What is the SMILES notation for 8-[4-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine?
The canonical SMILES for 8-[4-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine is c1ccc(-c2nc(-c3ccc(-c4ccc(-c5cc6c(-c7ccc8ccccc8c7)nc7ccccc7c6c6ccccc56)cc4)cc3)nc(-c3ccccn3)n2)nc1.
What is the InChIKey of 8-[4-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine?
The InChIKey is QZAUCHOORSSPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N6/c1-2-12-38-31-39(28-23-33(38)11-1)49-44-32-43(40-13-3-4-14-41(40)48(44)42-15-5-6-16-45(42)55-49)36-24-19-34(20-25-36)35-21-26-37(27-22-35)50-56-51(46-17-7-9-29-53-46)58-52(57-50)47-18-8-10-30-54-47/h1-32H.
What are the key properties of 8-[4-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine?
8-[4-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine has a molecular weight of 740.87 g/mol, XLogP of 12.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine is sourced from PubChem (CID 122665606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).