6-(3-diphenylphosphorylphenyl)-8-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridine

C53H34N3OP — CID 122665332

IUPAC6-(3-diphenylphosphorylphenyl)-8-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridine
SMILESO=P(c1ccccc1)(c1ccccc1)c1cccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4ccc5ccc6cccnc6c5n4)cc2)c2ccccc23)c1
InChIInChI=1S/C53H34N3OP/c57-58(40-15-3-1-4-16-40,41-17-5-2-6-18-41)42-19-11-13-39(33-42)51-47-34-46(43-20-7-8-21-44(43)50(47)45-22-9-10-23-49(45)56-51)35-24-26-36(27-25-35)48-31-30-38-29-28-37-14-12-32-54-52(37)53(38)55-48/h1-34H
InChIKeyASPWINODYYMCAV-UHFFFAOYSA-N
MW759.85 g/mol
LogP12.28
Rot. Bonds6

About 6-(3-diphenylphosphorylphenyl)-8-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridine

6-(3-diphenylphosphorylphenyl)-8-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridine (PubChem CID 122665332) has the molecular formula C53H34N3OP and a molecular weight of 759.85 g/mol. Its IUPAC name is 6-(3-diphenylphosphorylphenyl)-8-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridine.

Molecular Properties

Compound Name6-(3-diphenylphosphorylphenyl)-8-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridine
PubChem CID122665332
Molecular FormulaC53H34N3OP
Molecular Weight759.85 g/mol
Exact Mass759.24
IUPAC Name6-(3-diphenylphosphorylphenyl)-8-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridine
SMILESO=P(c1ccccc1)(c1ccccc1)c1cccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4ccc5ccc6cccnc6c5n4)cc2)c2ccccc23)c1
InChIInChI=1S/C53H34N3OP/c57-58(40-15-3-1-4-16-40,41-17-5-2-6-18-41)42-19-11-13-39(33-42)51-47-34-46(43-20-7-8-21-44(43)50(47)45-22-9-10-23-49(45)56-51)35-24-26-36(27-25-35)48-31-30-38-29-28-37-14-12-32-54-52(37)53(38)55-48/h1-34H
InChIKeyASPWINODYYMCAV-UHFFFAOYSA-N
XLogP12.28
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.85
LogP ≤ 512.28
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-naphthalen-2-yl-8-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665702
7-(3-diphenylphosphorylphenyl)benzo[k][1,8]phenanthroline
CID 122471852
6-(4-diphenylphosphorylphenyl)-8-phenylbenzo[k]phenanthridine
CID 118332109
8-[2,6-bis(4-quinolin-8-ylphenyl)-4-pyridinyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665941
6-(3-diphenylphosphorylphenyl)-8-(2-phenylquinazolin-4-yl)benzo[k]phenanthridine
CID 122665400
9-(4-diphenylphosphorylphenyl)-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 129176255
6-naphthalen-2-yl-8-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]benzo[k]phenanthridine
CID 122666089
2-(6-diphenylphosphoryl-9,10-diphenylanthracen-2-yl)-1,10-phenanthroline
CID 134470904
2-[4-[4-(3-phenylquinoxalin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 176785197
2-[7-(4-diphenylphosphorylphenyl)phenanthren-2-yl]-1,10-phenanthroline
CID 134470932
5-[4-(4-diphenylphosphorylphenyl)phenyl]-3-phenylbenzo[i][1,9]phenanthroline
CID 164810755
10-(4-diphenylphosphorylphenyl)-7-phenylbenzo[k][1,8]phenanthroline
CID 122471916

Frequently Asked Questions

What is the IUPAC name of 6-(3-diphenylphosphorylphenyl)-8-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridine?
The IUPAC name of 6-(3-diphenylphosphorylphenyl)-8-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridine (CID 122665332) is 6-(3-diphenylphosphorylphenyl)-8-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridine.
What is the SMILES notation for 6-(3-diphenylphosphorylphenyl)-8-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridine?
The canonical SMILES for 6-(3-diphenylphosphorylphenyl)-8-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridine is O=P(c1ccccc1)(c1ccccc1)c1cccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4ccc5ccc6cccnc6c5n4)cc2)c2ccccc23)c1.
What is the InChIKey of 6-(3-diphenylphosphorylphenyl)-8-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridine?
The InChIKey is ASPWINODYYMCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N3OP/c57-58(40-15-3-1-4-16-40,41-17-5-2-6-18-41)42-19-11-13-39(33-42)51-47-34-46(43-20-7-8-21-44(43)50(47)45-22-9-10-23-49(45)56-51)35-24-26-36(27-25-35)48-31-30-38-29-28-37-14-12-32-54-52(37)53(38)55-48/h1-34H.
What are the key properties of 6-(3-diphenylphosphorylphenyl)-8-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridine?
6-(3-diphenylphosphorylphenyl)-8-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridine has a molecular weight of 759.85 g/mol, XLogP of 12.28, 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-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 122665332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).