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

C36H22N6 — CID 122666027

IUPAC6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine
SMILESc1cncc(-c2nc(-c3ccc(-c4nc5ccccc5c5c4ccc4ccccc45)cc3)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C36H22N6/c1-2-10-28-23(7-1)17-18-30-32(28)29-11-3-4-12-31(29)39-33(30)24-13-15-25(16-14-24)34-40-35(26-8-5-19-37-21-26)42-36(41-34)27-9-6-20-38-22-27/h1-22H
InChIKeyZNIIVNTWQCAQKP-UHFFFAOYSA-N
MW538.61 g/mol
LogP8.18
Rot. Bonds4

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

6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine (PubChem CID 122666027) has the molecular formula C36H22N6 and a molecular weight of 538.61 g/mol. Its IUPAC name is 6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine.

Molecular Properties

Compound Name6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine
PubChem CID122666027
Molecular FormulaC36H22N6
Molecular Weight538.61 g/mol
Exact Mass538.19
IUPAC Name6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine
SMILESc1cncc(-c2nc(-c3ccc(-c4nc5ccccc5c5c4ccc4ccccc45)cc3)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C36H22N6/c1-2-10-28-23(7-1)17-18-30-32(28)29-11-3-4-12-31(29)39-33(30)24-13-15-25(16-14-24)34-40-35(26-8-5-19-37-21-26)42-36(41-34)27-9-6-20-38-22-27/h1-22H
InChIKeyZNIIVNTWQCAQKP-UHFFFAOYSA-N
XLogP8.18
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 58.18
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-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665786
6-[3-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine
CID 122665527
6-(3-pyridin-3-ylphenyl)benzo[k]phenanthridine
CID 118332103
6-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665395
3-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine
CID 118332288
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667
6-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]benzo[k]phenanthridine
CID 122665219
5-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine
CID 147439693
5-[4-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine
CID 147611167
6-[4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665894
2-[10-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine;2-[10-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]-4-phenyl-6-pyridin-3-yl-1,3,5-triazine;6-[2-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-phenylpyrimidin-4-yl]benzo[k]phenanthridine;2-[10-(4-phenanthren-9-yl-6-phenylpyrimidin-2-yl)anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine
CID 161014556
6-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]benzo[k]phenanthridine
CID 122665212

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine?
The IUPAC name of 6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine (CID 122666027) is 6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine.
What is the SMILES notation for 6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine?
The canonical SMILES for 6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine is c1cncc(-c2nc(-c3ccc(-c4nc5ccccc5c5c4ccc4ccccc45)cc3)nc(-c3cccnc3)n2)c1.
What is the InChIKey of 6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine?
The InChIKey is ZNIIVNTWQCAQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N6/c1-2-10-28-23(7-1)17-18-30-32(28)29-11-3-4-12-31(29)39-33(30)24-13-15-25(16-14-24)34-40-35(26-8-5-19-37-21-26)42-36(41-34)27-9-6-20-38-22-27/h1-22H.
What are the key properties of 6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine?
6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine has a molecular weight of 538.61 g/mol, XLogP of 8.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 122666027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).