4-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine

C47H31N6OP — CID 176877042

IUPAC4-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4c(-c5ccccc5)nc5ccccc5c4c4c3=NCN=4)n2)cc1
InChIInChI=1S/C47H31N6OP/c54-55(34-19-9-3-10-20-34,35-21-11-4-12-22-35)36-27-25-33(26-28-36)46-51-45(32-17-7-2-8-18-32)52-47(53-46)39-29-38-41(44-43(39)48-30-49-44)37-23-13-14-24-40(37)50-42(38)31-15-5-1-6-16-31/h1-29H,30H2
InChIKeyYHXOHKPMBOVDOT-UHFFFAOYSA-N
MW726.78 g/mol
LogP8.09
Rot. Bonds7

About 4-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine

4-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine (PubChem CID 176877042) has the molecular formula C47H31N6OP and a molecular weight of 726.78 g/mol. Its IUPAC name is 4-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine.

Molecular Properties

Compound Name4-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine
PubChem CID176877042
Molecular FormulaC47H31N6OP
Molecular Weight726.78 g/mol
Exact Mass726.23
IUPAC Name4-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4c(-c5ccccc5)nc5ccccc5c4c4c3=NCN=4)n2)cc1
InChIInChI=1S/C47H31N6OP/c54-55(34-19-9-3-10-20-34,35-21-11-4-12-22-35)36-27-25-33(26-28-36)46-51-45(32-17-7-2-8-18-32)52-47(53-46)39-29-38-41(44-43(39)48-30-49-44)37-23-13-14-24-40(37)50-42(38)31-15-5-1-6-16-31/h1-29H,30H2
InChIKeyYHXOHKPMBOVDOT-UHFFFAOYSA-N
XLogP8.09
TPSA93.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.78
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(4-diphenylphosphorylphenyl)-8-phenylbenzo[k]phenanthridine
CID 118332109
10-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenylphenanthridine
CID 146548515
10-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylphenanthridine
CID 146548847
4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-6-phenyl-2H-imidazo[4,5-k]phenanthridine
CID 165382756
3-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine
CID 146549903
4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine
CID 165382909
6-(3-diphenylphosphorylphenyl)-8-(2-phenylquinazolin-4-yl)benzo[k]phenanthridine
CID 122665400
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylbenzo[k]phenanthridine
CID 118332224
2-[4-[4-(4-diphenylphosphorylphenyl)naphthalen-1-yl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 140901945
2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 140901969
6-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
CID 165383072
4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
CID 165383171

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine?
The IUPAC name of 4-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine (CID 176877042) is 4-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine.
What is the SMILES notation for 4-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine?
The canonical SMILES for 4-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4c(-c5ccccc5)nc5ccccc5c4c4c3=NCN=4)n2)cc1.
What is the InChIKey of 4-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine?
The InChIKey is YHXOHKPMBOVDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N6OP/c54-55(34-19-9-3-10-20-34,35-21-11-4-12-22-35)36-27-25-33(26-28-36)46-51-45(32-17-7-2-8-18-32)52-47(53-46)39-29-38-41(44-43(39)48-30-49-44)37-23-13-14-24-40(37)50-42(38)31-15-5-1-6-16-31/h1-29H,30H2.
What are the key properties of 4-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine?
4-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine has a molecular weight of 726.78 g/mol, XLogP of 8.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine is sourced from PubChem (CID 176877042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).