2-[3-(2-hydroxy-1,3-diphenyl-1,3,2-benzodiazaphosphol-2-ium-2-yl)phenyl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide

C42H33N4O2P2+ — CID 70887268

IUPAC2-[3-(2-hydroxy-1,3-diphenyl-1,3,2-benzodiazaphosphol-2-ium-2-yl)phenyl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
SMILESO=P1(c2cccc([P+]3(O)N(c4ccccc4)c4ccccc4N3c3ccccc3)c2)N(c2ccccc2)c2ccccc2N1c1ccccc1
InChIInChI=1S/C42H33N4O2P2/c47-49(43(33-18-5-1-6-19-33)39-28-13-14-29-40(39)44(49)34-20-7-2-8-21-34)37-26-17-27-38(32-37)50(48)45(35-22-9-3-10-23-35)41-30-15-16-31-42(41)46(50)36-24-11-4-12-25-36/h1-32,47H/q+1
InChIKeyPMUWJEFWMYBYCA-UHFFFAOYSA-N
MW687.70 g/mol
LogP10.87
Rot. Bonds6

About 2-[3-(2-hydroxy-1,3-diphenyl-1,3,2-benzodiazaphosphol-2-ium-2-yl)phenyl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide

2-[3-(2-hydroxy-1,3-diphenyl-1,3,2-benzodiazaphosphol-2-ium-2-yl)phenyl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide (PubChem CID 70887268) has the molecular formula C42H33N4O2P2+ and a molecular weight of 687.70 g/mol. Its IUPAC name is 2-[3-(2-hydroxy-1,3-diphenyl-1,3,2-benzodiazaphosphol-2-ium-2-yl)phenyl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide.

Molecular Properties

Compound Name2-[3-(2-hydroxy-1,3-diphenyl-1,3,2-benzodiazaphosphol-2-ium-2-yl)phenyl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
PubChem CID70887268
Molecular FormulaC42H33N4O2P2+
Molecular Weight687.70 g/mol
Exact Mass687.21
IUPAC Name2-[3-(2-hydroxy-1,3-diphenyl-1,3,2-benzodiazaphosphol-2-ium-2-yl)phenyl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
SMILESO=P1(c2cccc([P+]3(O)N(c4ccccc4)c4ccccc4N3c3ccccc3)c2)N(c2ccccc2)c2ccccc2N1c1ccccc1
InChIInChI=1S/C42H33N4O2P2/c47-49(43(33-18-5-1-6-19-33)39-28-13-14-29-40(39)44(49)34-20-7-2-8-21-34)37-26-17-27-38(32-37)50(48)45(35-22-9-3-10-23-35)41-30-15-16-31-42(41)46(50)36-24-11-4-12-25-36/h1-32,47H/q+1
InChIKeyPMUWJEFWMYBYCA-UHFFFAOYSA-N
XLogP10.87
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.70
LogP ≤ 510.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(2-hydroxy-1,3-diphenyl-1,3,2-benzodiazaphosphol-2-ium-2-yl)phenyl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxy-1,3-diphenyl-1,3,2-benzodiazaphosphol-2-ium-2-yl)phenyl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?
The IUPAC name of 2-[3-(2-hydroxy-1,3-diphenyl-1,3,2-benzodiazaphosphol-2-ium-2-yl)phenyl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide (CID 70887268) is 2-[3-(2-hydroxy-1,3-diphenyl-1,3,2-benzodiazaphosphol-2-ium-2-yl)phenyl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide.
What is the SMILES notation for 2-[3-(2-hydroxy-1,3-diphenyl-1,3,2-benzodiazaphosphol-2-ium-2-yl)phenyl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?
The canonical SMILES for 2-[3-(2-hydroxy-1,3-diphenyl-1,3,2-benzodiazaphosphol-2-ium-2-yl)phenyl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide is O=P1(c2cccc([P+]3(O)N(c4ccccc4)c4ccccc4N3c3ccccc3)c2)N(c2ccccc2)c2ccccc2N1c1ccccc1.
What is the InChIKey of 2-[3-(2-hydroxy-1,3-diphenyl-1,3,2-benzodiazaphosphol-2-ium-2-yl)phenyl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?
The InChIKey is PMUWJEFWMYBYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N4O2P2/c47-49(43(33-18-5-1-6-19-33)39-28-13-14-29-40(39)44(49)34-20-7-2-8-21-34)37-26-17-27-38(32-37)50(48)45(35-22-9-3-10-23-35)41-30-15-16-31-42(41)46(50)36-24-11-4-12-25-36/h1-32,47H/q+1.
What are the key properties of 2-[3-(2-hydroxy-1,3-diphenyl-1,3,2-benzodiazaphosphol-2-ium-2-yl)phenyl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide?
2-[3-(2-hydroxy-1,3-diphenyl-1,3,2-benzodiazaphosphol-2-ium-2-yl)phenyl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide has a molecular weight of 687.70 g/mol, XLogP of 10.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxy-1,3-diphenyl-1,3,2-benzodiazaphosphol-2-ium-2-yl)phenyl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide is sourced from PubChem (CID 70887268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).