2-(10-diphenylphosphorylbenzo[k]phenanthridin-6-yl)-N,N-diphenylaniline

C47H33N2OP — CID 171055053

IUPAC2-(10-diphenylphosphorylbenzo[k]phenanthridin-6-yl)-N,N-diphenylaniline
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2c(ccc3c(-c4ccccc4N(c4ccccc4)c4ccccc4)nc4ccccc4c32)c1
InChIInChI=1S/C47H33N2OP/c50-51(37-21-9-3-10-22-37,38-23-11-4-12-24-38)39-30-32-40-34(33-39)29-31-43-46(40)41-25-13-15-27-44(41)48-47(43)42-26-14-16-28-45(42)49(35-17-5-1-6-18-35)36-19-7-2-8-20-36/h1-33H
InChIKeyYBTARTCWTYGTNL-UHFFFAOYSA-N
MW672.77 g/mol
LogP11.32
Rot. Bonds7

About 2-(10-diphenylphosphorylbenzo[k]phenanthridin-6-yl)-N,N-diphenylaniline

2-(10-diphenylphosphorylbenzo[k]phenanthridin-6-yl)-N,N-diphenylaniline (PubChem CID 171055053) has the molecular formula C47H33N2OP and a molecular weight of 672.77 g/mol. Its IUPAC name is 2-(10-diphenylphosphorylbenzo[k]phenanthridin-6-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name2-(10-diphenylphosphorylbenzo[k]phenanthridin-6-yl)-N,N-diphenylaniline
PubChem CID171055053
Molecular FormulaC47H33N2OP
Molecular Weight672.77 g/mol
Exact Mass672.23
IUPAC Name2-(10-diphenylphosphorylbenzo[k]phenanthridin-6-yl)-N,N-diphenylaniline
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2c(ccc3c(-c4ccccc4N(c4ccccc4)c4ccccc4)nc4ccccc4c32)c1
InChIInChI=1S/C47H33N2OP/c50-51(37-21-9-3-10-22-37,38-23-11-4-12-24-38)39-30-32-40-34(33-39)29-31-43-46(40)41-25-13-15-27-44(41)48-47(43)42-26-14-16-28-45(42)49(35-17-5-1-6-18-35)36-19-7-2-8-20-36/h1-33H
InChIKeyYBTARTCWTYGTNL-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

11-diphenylphosphoryl-N,N,6-triphenylbenzo[k]phenanthridin-3-amine
CID 171054642
6-(2-diphenylphosphorylphenyl)-N,N-diphenylbenzo[k]phenanthridin-4-amine
CID 171055011
3-diphenylphosphorylhexahelicene
CID 10896698
5-[4-(4-diphenylphosphorylphenyl)naphthalen-1-yl]benzo[i]phenanthridine
CID 129265519
6-(4-diphenylphosphorylphenyl)-8-phenylbenzo[k]phenanthridine
CID 118332109
2-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N,N-bis(4-phenylphenyl)aniline
CID 177100332
3-diphenylphosphoryl-7,14-dimethyl-6,13-diphenylquinolino[4,3-j]phenanthridine
CID 134591822
10-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenylphenanthridine
CID 146548515
6-[3-(3-diphenylphosphorylphenyl)phenyl]-2-(3-phenylphenyl)benzo[k]phenanthridine
CID 155249235
2-(2-diphenylphosphorylphenyl)-N,N-diphenylaniline
CID 127262709
11-(4-diphenylphosphorylphenyl)-5-naphthalen-1-yl-2,3-diphenylpyrazino[2,3-i]phenanthridine
CID 164767654
N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-3-amine
CID 171055047

Frequently Asked Questions

What is the IUPAC name of 2-(10-diphenylphosphorylbenzo[k]phenanthridin-6-yl)-N,N-diphenylaniline?
The IUPAC name of 2-(10-diphenylphosphorylbenzo[k]phenanthridin-6-yl)-N,N-diphenylaniline (CID 171055053) is 2-(10-diphenylphosphorylbenzo[k]phenanthridin-6-yl)-N,N-diphenylaniline.
What is the SMILES notation for 2-(10-diphenylphosphorylbenzo[k]phenanthridin-6-yl)-N,N-diphenylaniline?
The canonical SMILES for 2-(10-diphenylphosphorylbenzo[k]phenanthridin-6-yl)-N,N-diphenylaniline is O=P(c1ccccc1)(c1ccccc1)c1ccc2c(ccc3c(-c4ccccc4N(c4ccccc4)c4ccccc4)nc4ccccc4c32)c1.
What is the InChIKey of 2-(10-diphenylphosphorylbenzo[k]phenanthridin-6-yl)-N,N-diphenylaniline?
The InChIKey is YBTARTCWTYGTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N2OP/c50-51(37-21-9-3-10-22-37,38-23-11-4-12-24-38)39-30-32-40-34(33-39)29-31-43-46(40)41-25-13-15-27-44(41)48-47(43)42-26-14-16-28-45(42)49(35-17-5-1-6-18-35)36-19-7-2-8-20-36/h1-33H.
What are the key properties of 2-(10-diphenylphosphorylbenzo[k]phenanthridin-6-yl)-N,N-diphenylaniline?
2-(10-diphenylphosphorylbenzo[k]phenanthridin-6-yl)-N,N-diphenylaniline 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 2-(10-diphenylphosphorylbenzo[k]phenanthridin-6-yl)-N,N-diphenylaniline is sourced from PubChem (CID 171055053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).