carbanide;dihydroxy-[1-phenylethyl-[(1S)-1-phenylethyl]amino]phosphanium;iridium(3+);triphenylphosphanium

C36H42IrNO2P2+2 — CID 58701466

IUPACcarbanide;dihydroxy-[1-phenylethyl-[(1S)-1-phenylethyl]amino]phosphanium;iridium(3+);triphenylphosphanium
SMILES[CH2-]C(c1ccccc1)N([C@@H](C)c1ccccc1)[PH+](O)O.[CH3-].[CH3-].[Ir+3].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C16H19NO2P.2CH3.Ir/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15-9-5-3-6-10-15)17(20(18)19)14(2)16-11-7-4-8-12-16;;;/h1-15H;3-14,18-19H,1H2,2H3;2*1H3;/q;3*-1;+3/p+2/t;13?,14-;;;/m.0.../s1
InChIKeyVJSFNFXCTHZXOI-FMMCYLGRSA-P
MW774.90 g/mol
LogP7.64
Rot. Bonds8

About carbanide;dihydroxy-[1-phenylethyl-[(1S)-1-phenylethyl]amino]phosphanium;iridium(3+);triphenylphosphanium

carbanide;dihydroxy-[1-phenylethyl-[(1S)-1-phenylethyl]amino]phosphanium;iridium(3+);triphenylphosphanium (PubChem CID 58701466) has the molecular formula C36H42IrNO2P2+2 and a molecular weight of 774.90 g/mol. Its IUPAC name is carbanide;dihydroxy-[1-phenylethyl-[(1S)-1-phenylethyl]amino]phosphanium;iridium(3+);triphenylphosphanium.

Molecular Properties

Compound Namecarbanide;dihydroxy-[1-phenylethyl-[(1S)-1-phenylethyl]amino]phosphanium;iridium(3+);triphenylphosphanium
PubChem CID58701466
Molecular FormulaC36H42IrNO2P2+2
Molecular Weight774.90 g/mol
Exact Mass775.23
IUPAC Namecarbanide;dihydroxy-[1-phenylethyl-[(1S)-1-phenylethyl]amino]phosphanium;iridium(3+);triphenylphosphanium
SMILES[CH2-]C(c1ccccc1)N([C@@H](C)c1ccccc1)[PH+](O)O.[CH3-].[CH3-].[Ir+3].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C16H19NO2P.2CH3.Ir/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15-9-5-3-6-10-15)17(20(18)19)14(2)16-11-7-4-8-12-16;;;/h1-15H;3-14,18-19H,1H2,2H3;2*1H3;/q;3*-1;+3/p+2/t;13?,14-;;;/m.0.../s1
InChIKeyVJSFNFXCTHZXOI-FMMCYLGRSA-P
XLogP7.64
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.90
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;dihydroxy-[1-phenylethyl-[(1S)-1-phenylethyl]amino]phosphanium;iridium(3+);triphenylphosphanium?
The IUPAC name of carbanide;dihydroxy-[1-phenylethyl-[(1S)-1-phenylethyl]amino]phosphanium;iridium(3+);triphenylphosphanium (CID 58701466) is carbanide;dihydroxy-[1-phenylethyl-[(1S)-1-phenylethyl]amino]phosphanium;iridium(3+);triphenylphosphanium.
What is the SMILES notation for carbanide;dihydroxy-[1-phenylethyl-[(1S)-1-phenylethyl]amino]phosphanium;iridium(3+);triphenylphosphanium?
The canonical SMILES for carbanide;dihydroxy-[1-phenylethyl-[(1S)-1-phenylethyl]amino]phosphanium;iridium(3+);triphenylphosphanium is [CH2-]C(c1ccccc1)N([C@@H](C)c1ccccc1)[PH+](O)O.[CH3-].[CH3-].[Ir+3].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of carbanide;dihydroxy-[1-phenylethyl-[(1S)-1-phenylethyl]amino]phosphanium;iridium(3+);triphenylphosphanium?
The InChIKey is VJSFNFXCTHZXOI-FMMCYLGRSA-P. The full InChI is InChI=1S/C18H15P.C16H19NO2P.2CH3.Ir/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15-9-5-3-6-10-15)17(20(18)19)14(2)16-11-7-4-8-12-16;;;/h1-15H;3-14,18-19H,1H2,2H3;2*1H3;/q;3*-1;+3/p+2/t;13?,14-;;;/m.0.../s1.
What are the key properties of carbanide;dihydroxy-[1-phenylethyl-[(1S)-1-phenylethyl]amino]phosphanium;iridium(3+);triphenylphosphanium?
carbanide;dihydroxy-[1-phenylethyl-[(1S)-1-phenylethyl]amino]phosphanium;iridium(3+);triphenylphosphanium has a molecular weight of 774.90 g/mol, XLogP of 7.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;dihydroxy-[1-phenylethyl-[(1S)-1-phenylethyl]amino]phosphanium;iridium(3+);triphenylphosphanium is sourced from PubChem (CID 58701466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).