7-[2-(4-diphenylphosphorylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine

C52H33N4OP — CID 164767600

IUPAC7-[2-(4-diphenylphosphorylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine
SMILES[C-]#[N+]c1cc2c(-c3ccccc3-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)nc3ccccc3c2c2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIInChI=1S/C52H33N4OP/c1-53-46-34-44-47(52-51(46)55-48(36-18-6-2-7-19-36)49(56-52)37-20-8-3-9-21-37)43-28-16-17-29-45(43)54-50(44)42-27-15-14-26-41(42)35-30-32-40(33-31-35)58(57,38-22-10-4-11-23-38)39-24-12-5-13-25-39/h2-34H
InChIKeyPOVUEDVDUSHDFK-UHFFFAOYSA-N
MW760.84 g/mol
LogP12.19
Rot. Bonds7

About 7-[2-(4-diphenylphosphorylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine

7-[2-(4-diphenylphosphorylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine (PubChem CID 164767600) has the molecular formula C52H33N4OP and a molecular weight of 760.84 g/mol. Its IUPAC name is 7-[2-(4-diphenylphosphorylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine.

Molecular Properties

Compound Name7-[2-(4-diphenylphosphorylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine
PubChem CID164767600
Molecular FormulaC52H33N4OP
Molecular Weight760.84 g/mol
Exact Mass760.24
IUPAC Name7-[2-(4-diphenylphosphorylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine
SMILES[C-]#[N+]c1cc2c(-c3ccccc3-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)nc3ccccc3c2c2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIInChI=1S/C52H33N4OP/c1-53-46-34-44-47(52-51(46)55-48(36-18-6-2-7-19-36)49(56-52)37-20-8-3-9-21-37)43-28-16-17-29-45(43)54-50(44)42-27-15-14-26-41(42)35-30-32-40(33-31-35)58(57,38-22-10-4-11-23-38)39-24-12-5-13-25-39/h2-34H
InChIKeyPOVUEDVDUSHDFK-UHFFFAOYSA-N
XLogP12.19
TPSA60.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.84
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7-[3-(4-diphenylphosphorylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine;7-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine;7-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine
CID 165074440
5-[2-(4-diphenylphosphorylphenyl)phenyl]-2,3,11-triphenylpyrazino[2,3-i]phenanthridine;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-isocyano-2,3-diphenylpyrazino[2,3-i]phenanthridine;2,3,11-triphenyl-5-(2-triphenylen-2-ylphenyl)pyrazino[2,3-i]phenanthridine
CID 165021536
6-(4-diphenylphosphorylphenyl)-8-phenylbenzo[k]phenanthridine
CID 118332109
11-(4-diphenylphosphorylphenyl)-5-naphthalen-1-yl-2,3-diphenylpyrazino[2,3-i]phenanthridine
CID 164767654
4-[5-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164767765
7-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine
CID 164767615
10-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylphenanthridine
CID 146548847
10-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenylphenanthridine
CID 146548515
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
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
11-(4-carbazol-9-ylphenyl)-2,3,5-triphenylpyrazino[2,3-i]phenanthridine;11-(4-diphenylphosphorylphenyl)-2,3,5-triphenylpyrazino[2,3-i]phenanthridine;2,3,5-triphenyl-11-(4-triphenylen-2-ylphenyl)pyrazino[2,3-i]phenanthridine
CID 164995217
3-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine
CID 146549903

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-diphenylphosphorylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine?
The IUPAC name of 7-[2-(4-diphenylphosphorylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine (CID 164767600) is 7-[2-(4-diphenylphosphorylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine.
What is the SMILES notation for 7-[2-(4-diphenylphosphorylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine?
The canonical SMILES for 7-[2-(4-diphenylphosphorylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine is [C-]#[N+]c1cc2c(-c3ccccc3-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)nc3ccccc3c2c2nc(-c3ccccc3)c(-c3ccccc3)nc12.
What is the InChIKey of 7-[2-(4-diphenylphosphorylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine?
The InChIKey is POVUEDVDUSHDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N4OP/c1-53-46-34-44-47(52-51(46)55-48(36-18-6-2-7-19-36)49(56-52)37-20-8-3-9-21-37)43-28-16-17-29-45(43)54-50(44)42-27-15-14-26-41(42)35-30-32-40(33-31-35)58(57,38-22-10-4-11-23-38)39-24-12-5-13-25-39/h2-34H.
What are the key properties of 7-[2-(4-diphenylphosphorylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine?
7-[2-(4-diphenylphosphorylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine has a molecular weight of 760.84 g/mol, XLogP of 12.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-diphenylphosphorylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine is sourced from PubChem (CID 164767600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).