11-diphenylphosphoryl-N,N,6-triphenylbenzo[k]phenanthridin-3-amine

C47H33N2OP — CID 171054642

IUPAC11-diphenylphosphoryl-N,N,6-triphenylbenzo[k]phenanthridin-3-amine
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2ccc3c(-c4ccccc4)nc4cc(N(c5ccccc5)c5ccccc5)ccc4c3c2c1
InChIInChI=1S/C47H33N2OP/c50-51(39-22-12-4-13-23-39,40-24-14-5-15-25-40)41-29-26-34-27-30-43-46(44(34)33-41)42-31-28-38(32-45(42)48-47(43)35-16-6-1-7-17-35)49(36-18-8-2-9-19-36)37-20-10-3-11-21-37/h1-33H
InChIKeyXCXNDVLHFZCJKR-UHFFFAOYSA-N
MW672.77 g/mol
LogP11.32
Rot. Bonds7

About 11-diphenylphosphoryl-N,N,6-triphenylbenzo[k]phenanthridin-3-amine

11-diphenylphosphoryl-N,N,6-triphenylbenzo[k]phenanthridin-3-amine (PubChem CID 171054642) has the molecular formula C47H33N2OP and a molecular weight of 672.77 g/mol. Its IUPAC name is 11-diphenylphosphoryl-N,N,6-triphenylbenzo[k]phenanthridin-3-amine.

Molecular Properties

Compound Name11-diphenylphosphoryl-N,N,6-triphenylbenzo[k]phenanthridin-3-amine
PubChem CID171054642
Molecular FormulaC47H33N2OP
Molecular Weight672.77 g/mol
Exact Mass672.23
IUPAC Name11-diphenylphosphoryl-N,N,6-triphenylbenzo[k]phenanthridin-3-amine
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2ccc3c(-c4ccccc4)nc4cc(N(c5ccccc5)c5ccccc5)ccc4c3c2c1
InChIInChI=1S/C47H33N2OP/c50-51(39-22-12-4-13-23-39,40-24-14-5-15-25-40)41-29-26-34-27-30-43-46(44(34)33-41)42-31-28-38(32-45(42)48-47(43)35-16-6-1-7-17-35)49(36-18-8-2-9-19-36)37-20-10-3-11-21-37/h1-33H
InChIKeyXCXNDVLHFZCJKR-UHFFFAOYSA-N
XLogP11.32
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.77
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665421
2-(10-diphenylphosphorylbenzo[k]phenanthridin-6-yl)-N,N-diphenylaniline
CID 171055053
10-(4-diphenylphosphorylphenyl)-7-phenylbenzo[k][1,8]phenanthroline
CID 122471916
3-diphenylphosphoryl-7,14-dimethyl-6,13-diphenylquinolino[4,3-j]phenanthridine
CID 134591822
N,N-diphenyl-6-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-11-amine
CID 171055196
6-[3-(3-diphenylphosphorylphenyl)phenyl]-2-(3-phenylphenyl)benzo[k]phenanthridine
CID 155249235
6-(4-diphenylphosphorylphenyl)-8-phenylbenzo[k]phenanthridine
CID 118332109
N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-3-amine
CID 171055047
6-[4-(1,8-phenanthrolin-7-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-3-amine
CID 171055269
4-[2-(4,6-diphenyl-2-pyridinyl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
CID 171054917
3-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine
CID 146549903
7-(3-diphenylphosphorylphenyl)benzo[k][1,8]phenanthroline
CID 122471852

Frequently Asked Questions

What is the IUPAC name of 11-diphenylphosphoryl-N,N,6-triphenylbenzo[k]phenanthridin-3-amine?
The IUPAC name of 11-diphenylphosphoryl-N,N,6-triphenylbenzo[k]phenanthridin-3-amine (CID 171054642) is 11-diphenylphosphoryl-N,N,6-triphenylbenzo[k]phenanthridin-3-amine.
What is the SMILES notation for 11-diphenylphosphoryl-N,N,6-triphenylbenzo[k]phenanthridin-3-amine?
The canonical SMILES for 11-diphenylphosphoryl-N,N,6-triphenylbenzo[k]phenanthridin-3-amine is O=P(c1ccccc1)(c1ccccc1)c1ccc2ccc3c(-c4ccccc4)nc4cc(N(c5ccccc5)c5ccccc5)ccc4c3c2c1.
What is the InChIKey of 11-diphenylphosphoryl-N,N,6-triphenylbenzo[k]phenanthridin-3-amine?
The InChIKey is XCXNDVLHFZCJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N2OP/c50-51(39-22-12-4-13-23-39,40-24-14-5-15-25-40)41-29-26-34-27-30-43-46(44(34)33-41)42-31-28-38(32-45(42)48-47(43)35-16-6-1-7-17-35)49(36-18-8-2-9-19-36)37-20-10-3-11-21-37/h1-33H.
What are the key properties of 11-diphenylphosphoryl-N,N,6-triphenylbenzo[k]phenanthridin-3-amine?
11-diphenylphosphoryl-N,N,6-triphenylbenzo[k]phenanthridin-3-amine has a molecular weight of 672.77 g/mol, XLogP of 11.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-diphenylphosphoryl-N,N,6-triphenylbenzo[k]phenanthridin-3-amine is sourced from PubChem (CID 171054642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).