8-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine

C58H34N4 — CID 122665862

IUPAC8-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine
SMILESc1ccc2cc(-c3nc4ccccc4c4c3cc(-c3nc(-c5cc6ccccc6c6ccccc56)nc(-c5cc6ccccc6c6ccccc56)n3)c3ccccc34)ccc2c1
InChIInChI=1S/C58H34N4/c1-2-16-36-31-39(30-29-35(36)15-1)55-52-34-51(46-25-11-12-26-47(46)54(52)48-27-13-14-28-53(48)59-55)58-61-56(49-32-37-17-3-5-19-40(37)42-21-7-9-23-44(42)49)60-57(62-58)50-33-38-18-4-6-20-41(38)43-22-8-10-24-45(43)50/h1-34H
InChIKeyNGQYHKKZPXEZKP-UHFFFAOYSA-N
MW786.94 g/mol
LogP15.16
Rot. Bonds4

About 8-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine

8-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine (PubChem CID 122665862) has the molecular formula C58H34N4 and a molecular weight of 786.94 g/mol. Its IUPAC name is 8-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine.

Molecular Properties

Compound Name8-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine
PubChem CID122665862
Molecular FormulaC58H34N4
Molecular Weight786.94 g/mol
Exact Mass786.28
IUPAC Name8-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine
SMILESc1ccc2cc(-c3nc4ccccc4c4c3cc(-c3nc(-c5cc6ccccc6c6ccccc56)nc(-c5cc6ccccc6c6ccccc56)n3)c3ccccc34)ccc2c1
InChIInChI=1S/C58H34N4/c1-2-16-36-31-39(30-29-35(36)15-1)55-52-34-51(46-25-11-12-26-47(46)54(52)48-27-13-14-28-53(48)59-55)58-61-56(49-32-37-17-3-5-19-40(37)42-21-7-9-23-44(42)49)60-57(62-58)50-33-38-18-4-6-20-41(38)43-22-8-10-24-45(43)50/h1-34H
InChIKeyNGQYHKKZPXEZKP-UHFFFAOYSA-N
XLogP15.16
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.94
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665310
8-[4,6-di(quinolin-8-yl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665867
8-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665427
8-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665704
6-naphthalen-2-yl-8-[4-(4-phenylquinazolin-2-yl)phenyl]benzo[k]phenanthridine
CID 122665789
8-[4-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665606
6-naphthalen-2-yl-8-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]benzo[k]phenanthridine
CID 122666018
6-naphthalen-2-yl-8-[3-(4-phenylquinazolin-2-yl)phenyl]benzo[k]phenanthridine
CID 122665734
6-naphthalen-2-yl-8-[4-[4-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122666016
6-naphthalen-2-yl-8-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665748
8-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665222
6-naphthalen-2-yl-8-[3-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665699

Frequently Asked Questions

What is the IUPAC name of 8-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine?
The IUPAC name of 8-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine (CID 122665862) is 8-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine.
What is the SMILES notation for 8-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine?
The canonical SMILES for 8-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine is c1ccc2cc(-c3nc4ccccc4c4c3cc(-c3nc(-c5cc6ccccc6c6ccccc56)nc(-c5cc6ccccc6c6ccccc56)n3)c3ccccc34)ccc2c1.
What is the InChIKey of 8-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine?
The InChIKey is NGQYHKKZPXEZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4/c1-2-16-36-31-39(30-29-35(36)15-1)55-52-34-51(46-25-11-12-26-47(46)54(52)48-27-13-14-28-53(48)59-55)58-61-56(49-32-37-17-3-5-19-40(37)42-21-7-9-23-44(42)49)60-57(62-58)50-33-38-18-4-6-20-41(38)43-22-8-10-24-45(43)50/h1-34H.
What are the key properties of 8-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine?
8-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine has a molecular weight of 786.94 g/mol, XLogP of 15.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine is sourced from PubChem (CID 122665862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).