(3R)-3-(diphenylphosphorylmethyl)-1,3-diphenyl-2H-indolizin-4-ium-2-ide

C33H26NOP — CID 122402439

IUPAC(3R)-3-(diphenylphosphorylmethyl)-1,3-diphenyl-2H-indolizin-4-ium-2-ide
SMILESO=P(C[C@]1(c2ccccc2)[C-]=C(c2ccccc2)c2cccc[n+]21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H26NOP/c35-36(29-19-9-3-10-20-29,30-21-11-4-12-22-30)26-33(28-17-7-2-8-18-28)25-31(27-15-5-1-6-16-27)32-23-13-14-24-34(32)33/h1-24H,26H2/t33-/m0/s1
InChIKeyOEMZJFOJDUPXOK-XIFFEERXSA-N
MW483.55 g/mol
LogP5.98
Rot. Bonds6

About (3R)-3-(diphenylphosphorylmethyl)-1,3-diphenyl-2H-indolizin-4-ium-2-ide

(3R)-3-(diphenylphosphorylmethyl)-1,3-diphenyl-2H-indolizin-4-ium-2-ide (PubChem CID 122402439) has the molecular formula C33H26NOP and a molecular weight of 483.55 g/mol. Its IUPAC name is (3R)-3-(diphenylphosphorylmethyl)-1,3-diphenyl-2H-indolizin-4-ium-2-ide.

Molecular Properties

Compound Name(3R)-3-(diphenylphosphorylmethyl)-1,3-diphenyl-2H-indolizin-4-ium-2-ide
PubChem CID122402439
Molecular FormulaC33H26NOP
Molecular Weight483.55 g/mol
Exact Mass483.18
IUPAC Name(3R)-3-(diphenylphosphorylmethyl)-1,3-diphenyl-2H-indolizin-4-ium-2-ide
SMILESO=P(C[C@]1(c2ccccc2)[C-]=C(c2ccccc2)c2cccc[n+]21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H26NOP/c35-36(29-19-9-3-10-20-29,30-21-11-4-12-22-30)26-33(28-17-7-2-8-18-28)25-31(27-15-5-1-6-16-27)32-23-13-14-24-34(32)33/h1-24H,26H2/t33-/m0/s1
InChIKeyOEMZJFOJDUPXOK-XIFFEERXSA-N
XLogP5.98
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(diphenylphosphorylmethyl)-1,3-diphenyl-2H-indolizin-4-ium-2-ide?
The IUPAC name of (3R)-3-(diphenylphosphorylmethyl)-1,3-diphenyl-2H-indolizin-4-ium-2-ide (CID 122402439) is (3R)-3-(diphenylphosphorylmethyl)-1,3-diphenyl-2H-indolizin-4-ium-2-ide.
What is the SMILES notation for (3R)-3-(diphenylphosphorylmethyl)-1,3-diphenyl-2H-indolizin-4-ium-2-ide?
The canonical SMILES for (3R)-3-(diphenylphosphorylmethyl)-1,3-diphenyl-2H-indolizin-4-ium-2-ide is O=P(C[C@]1(c2ccccc2)[C-]=C(c2ccccc2)c2cccc[n+]21)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R)-3-(diphenylphosphorylmethyl)-1,3-diphenyl-2H-indolizin-4-ium-2-ide?
The InChIKey is OEMZJFOJDUPXOK-XIFFEERXSA-N. The full InChI is InChI=1S/C33H26NOP/c35-36(29-19-9-3-10-20-29,30-21-11-4-12-22-30)26-33(28-17-7-2-8-18-28)25-31(27-15-5-1-6-16-27)32-23-13-14-24-34(32)33/h1-24H,26H2/t33-/m0/s1.
What are the key properties of (3R)-3-(diphenylphosphorylmethyl)-1,3-diphenyl-2H-indolizin-4-ium-2-ide?
(3R)-3-(diphenylphosphorylmethyl)-1,3-diphenyl-2H-indolizin-4-ium-2-ide has a molecular weight of 483.55 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(diphenylphosphorylmethyl)-1,3-diphenyl-2H-indolizin-4-ium-2-ide is sourced from PubChem (CID 122402439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).