6-(3-diphenylphosphorylphenyl)-8-(2-phenylquinazolin-4-yl)benzo[k]phenanthridine

C49H32N3OP — CID 122665400

IUPAC6-(3-diphenylphosphorylphenyl)-8-(2-phenylquinazolin-4-yl)benzo[k]phenanthridine
SMILESO=P(c1ccccc1)(c1ccccc1)c1cccc(-c2nc3ccccc3c3c2cc(-c2nc(-c4ccccc4)nc4ccccc24)c2ccccc23)c1
InChIInChI=1S/C49H32N3OP/c53-54(35-20-6-2-7-21-35,36-22-8-3-9-23-36)37-24-16-19-34(31-37)47-43-32-42(38-25-10-11-26-39(38)46(43)40-27-12-14-29-44(40)50-47)48-41-28-13-15-30-45(41)51-49(52-48)33-17-4-1-5-18-33/h1-32H
InChIKeyFMGODZWPLIIHLM-UHFFFAOYSA-N
MW709.79 g/mol
LogP11.12
Rot. Bonds6

About 6-(3-diphenylphosphorylphenyl)-8-(2-phenylquinazolin-4-yl)benzo[k]phenanthridine

6-(3-diphenylphosphorylphenyl)-8-(2-phenylquinazolin-4-yl)benzo[k]phenanthridine (PubChem CID 122665400) has the molecular formula C49H32N3OP and a molecular weight of 709.79 g/mol. Its IUPAC name is 6-(3-diphenylphosphorylphenyl)-8-(2-phenylquinazolin-4-yl)benzo[k]phenanthridine.

Molecular Properties

Compound Name6-(3-diphenylphosphorylphenyl)-8-(2-phenylquinazolin-4-yl)benzo[k]phenanthridine
PubChem CID122665400
Molecular FormulaC49H32N3OP
Molecular Weight709.79 g/mol
Exact Mass709.23
IUPAC Name6-(3-diphenylphosphorylphenyl)-8-(2-phenylquinazolin-4-yl)benzo[k]phenanthridine
SMILESO=P(c1ccccc1)(c1ccccc1)c1cccc(-c2nc3ccccc3c3c2cc(-c2nc(-c4ccccc4)nc4ccccc24)c2ccccc23)c1
InChIInChI=1S/C49H32N3OP/c53-54(35-20-6-2-7-21-35,36-22-8-3-9-23-36)37-24-16-19-34(31-37)47-43-32-42(38-25-10-11-26-39(38)46(43)40-27-12-14-29-44(40)50-47)48-41-28-13-15-30-45(41)51-49(52-48)33-17-4-1-5-18-33/h1-32H
InChIKeyFMGODZWPLIIHLM-UHFFFAOYSA-N
XLogP11.12
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.79
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
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
10-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenylphenanthridine
CID 146548515
6-naphthalen-2-yl-8-[4-(4-phenylquinazolin-2-yl)phenyl]benzo[k]phenanthridine
CID 122665789
6-(3-diphenylphosphorylphenyl)-8-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridine
CID 122665332
6-naphthalen-2-yl-8-[3-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665699
6-naphthalen-2-yl-8-[3-(4-phenylquinazolin-2-yl)phenyl]benzo[k]phenanthridine
CID 122665734
6-naphthalen-2-yl-8-[4-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665741
10-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylphenanthridine
CID 146548847
4-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-2H-imidazo[4,5-k]phenanthridine
CID 176877042
22-[3-[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121475214

Frequently Asked Questions

What is the IUPAC name of 6-(3-diphenylphosphorylphenyl)-8-(2-phenylquinazolin-4-yl)benzo[k]phenanthridine?
The IUPAC name of 6-(3-diphenylphosphorylphenyl)-8-(2-phenylquinazolin-4-yl)benzo[k]phenanthridine (CID 122665400) is 6-(3-diphenylphosphorylphenyl)-8-(2-phenylquinazolin-4-yl)benzo[k]phenanthridine.
What is the SMILES notation for 6-(3-diphenylphosphorylphenyl)-8-(2-phenylquinazolin-4-yl)benzo[k]phenanthridine?
The canonical SMILES for 6-(3-diphenylphosphorylphenyl)-8-(2-phenylquinazolin-4-yl)benzo[k]phenanthridine is O=P(c1ccccc1)(c1ccccc1)c1cccc(-c2nc3ccccc3c3c2cc(-c2nc(-c4ccccc4)nc4ccccc24)c2ccccc23)c1.
What is the InChIKey of 6-(3-diphenylphosphorylphenyl)-8-(2-phenylquinazolin-4-yl)benzo[k]phenanthridine?
The InChIKey is FMGODZWPLIIHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N3OP/c53-54(35-20-6-2-7-21-35,36-22-8-3-9-23-36)37-24-16-19-34(31-37)47-43-32-42(38-25-10-11-26-39(38)46(43)40-27-12-14-29-44(40)50-47)48-41-28-13-15-30-45(41)51-49(52-48)33-17-4-1-5-18-33/h1-32H.
What are the key properties of 6-(3-diphenylphosphorylphenyl)-8-(2-phenylquinazolin-4-yl)benzo[k]phenanthridine?
6-(3-diphenylphosphorylphenyl)-8-(2-phenylquinazolin-4-yl)benzo[k]phenanthridine has a molecular weight of 709.79 g/mol, XLogP of 11.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-diphenylphosphorylphenyl)-8-(2-phenylquinazolin-4-yl)benzo[k]phenanthridine is sourced from PubChem (CID 122665400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).