6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine

C47H32NOP — CID 122665421

IUPAC6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3ccc(-c4nc5ccccc5c5c4ccc4ccccc45)cc3)cc2)cc1
InChIInChI=1S/C47H32NOP/c49-50(39-12-3-1-4-13-39,40-14-5-2-6-15-40)41-30-27-36(28-31-41)34-21-19-33(20-22-34)35-23-25-38(26-24-35)47-44-32-29-37-11-7-8-16-42(37)46(44)43-17-9-10-18-45(43)48-47/h1-32H
InChIKeyDWMDUHOUYSFIGM-UHFFFAOYSA-N
MW657.75 g/mol
LogP11.18
Rot. Bonds6

About 6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine

6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine (PubChem CID 122665421) has the molecular formula C47H32NOP and a molecular weight of 657.75 g/mol. Its IUPAC name is 6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine.

Molecular Properties

Compound Name6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine
PubChem CID122665421
Molecular FormulaC47H32NOP
Molecular Weight657.75 g/mol
Exact Mass657.22
IUPAC Name6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3ccc(-c4nc5ccccc5c5c4ccc4ccccc45)cc3)cc2)cc1
InChIInChI=1S/C47H32NOP/c49-50(39-12-3-1-4-13-39,40-14-5-2-6-15-40)41-30-27-36(28-31-41)34-21-19-33(20-22-34)35-23-25-38(26-24-35)47-44-32-29-37-11-7-8-16-42(37)46(44)43-17-9-10-18-45(43)48-47/h1-32H
InChIKeyDWMDUHOUYSFIGM-UHFFFAOYSA-N
XLogP11.18
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.75
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

5-[4-(4-diphenylphosphorylphenyl)naphthalen-1-yl]benzo[i]phenanthridine
CID 129265519
6-[3-(3-diphenylphosphorylphenyl)phenyl]-2-(3-phenylphenyl)benzo[k]phenanthridine
CID 155249235
6-(4-diphenylphosphorylphenyl)-8-phenylbenzo[k]phenanthridine
CID 118332109
[4-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]phenyl]-triphenylsilane
CID 140759791
6-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665395
11-diphenylphosphoryl-N,N,6-triphenylbenzo[k]phenanthridin-3-amine
CID 171054642
14-(4-diphenylphosphorylphenyl)-3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123212
5-(4-diphenylphosphorylphenyl)-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009732
10-(4-diphenylphosphorylphenyl)-7-phenylbenzo[k][1,8]phenanthroline
CID 122471916
12-[4-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
CID 129176323
11-(4-diphenylphosphorylphenyl)-5-naphthalen-1-yl-2,3-diphenylpyrazino[2,3-i]phenanthridine
CID 164767654
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine?
The IUPAC name of 6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine (CID 122665421) is 6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine.
What is the SMILES notation for 6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine?
The canonical SMILES for 6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3ccc(-c4nc5ccccc5c5c4ccc4ccccc45)cc3)cc2)cc1.
What is the InChIKey of 6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine?
The InChIKey is DWMDUHOUYSFIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32NOP/c49-50(39-12-3-1-4-13-39,40-14-5-2-6-15-40)41-30-27-36(28-31-41)34-21-19-33(20-22-34)35-23-25-38(26-24-35)47-44-32-29-37-11-7-8-16-42(37)46(44)43-17-9-10-18-45(43)48-47/h1-32H.
What are the key properties of 6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine?
6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine has a molecular weight of 657.75 g/mol, XLogP of 11.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 122665421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).