bis(2-methylphenyl)-[(1S,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphanium;carbanide;iridium

C28H40IrN2OP- — CID 135085550

IUPACbis(2-methylphenyl)-[(1S,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphanium;carbanide;iridium
SMILESCc1ccccc1[PH+](c1ccccc1C)N1C(C2=N[C@@H](C(C)C)CO2)[C@@H]2CC[C@H]1C2.[CH3-].[CH3-].[Ir]
InChIInChI=1S/C26H33N2OP.2CH3.Ir/c1-17(2)22-16-29-26(27-22)25-20-13-14-21(15-20)28(25)30(23-11-7-5-9-18(23)3)24-12-8-6-10-19(24)4;;;/h5-12,17,20-22,25H,13-16H2,1-4H3;2*1H3;/q;2*-1;/p+1/t20-,21+,22-,25?;;;/m1.../s1
InChIKeyGLCNNEYKXHKYNE-AHFPKSAXSA-O
MW643.83 g/mol
LogP5.59
Rot. Bonds5

About bis(2-methylphenyl)-[(1S,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphanium;carbanide;iridium

bis(2-methylphenyl)-[(1S,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphanium;carbanide;iridium (PubChem CID 135085550) has the molecular formula C28H40IrN2OP- and a molecular weight of 643.83 g/mol. Its IUPAC name is bis(2-methylphenyl)-[(1S,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphanium;carbanide;iridium.

Molecular Properties

Compound Namebis(2-methylphenyl)-[(1S,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphanium;carbanide;iridium
PubChem CID135085550
Molecular FormulaC28H40IrN2OP-
Molecular Weight643.83 g/mol
Exact Mass644.25
IUPAC Namebis(2-methylphenyl)-[(1S,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphanium;carbanide;iridium
SMILESCc1ccccc1[PH+](c1ccccc1C)N1C(C2=N[C@@H](C(C)C)CO2)[C@@H]2CC[C@H]1C2.[CH3-].[CH3-].[Ir]
InChIInChI=1S/C26H33N2OP.2CH3.Ir/c1-17(2)22-16-29-26(27-22)25-20-13-14-21(15-20)28(25)30(23-11-7-5-9-18(23)3)24-12-8-6-10-19(24)4;;;/h5-12,17,20-22,25H,13-16H2,1-4H3;2*1H3;/q;2*-1;/p+1/t20-,21+,22-,25?;;;/m1.../s1
InChIKeyGLCNNEYKXHKYNE-AHFPKSAXSA-O
XLogP5.59
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.83
LogP ≤ 55.59
H-Bond Donors ≤ 50
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 bis(2-methylphenyl)-[(1S,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphanium;carbanide;iridium?
The IUPAC name of bis(2-methylphenyl)-[(1S,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphanium;carbanide;iridium (CID 135085550) is bis(2-methylphenyl)-[(1S,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphanium;carbanide;iridium.
What is the SMILES notation for bis(2-methylphenyl)-[(1S,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphanium;carbanide;iridium?
The canonical SMILES for bis(2-methylphenyl)-[(1S,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphanium;carbanide;iridium is Cc1ccccc1[PH+](c1ccccc1C)N1C(C2=N[C@@H](C(C)C)CO2)[C@@H]2CC[C@H]1C2.[CH3-].[CH3-].[Ir].
What is the InChIKey of bis(2-methylphenyl)-[(1S,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphanium;carbanide;iridium?
The InChIKey is GLCNNEYKXHKYNE-AHFPKSAXSA-O. The full InChI is InChI=1S/C26H33N2OP.2CH3.Ir/c1-17(2)22-16-29-26(27-22)25-20-13-14-21(15-20)28(25)30(23-11-7-5-9-18(23)3)24-12-8-6-10-19(24)4;;;/h5-12,17,20-22,25H,13-16H2,1-4H3;2*1H3;/q;2*-1;/p+1/t20-,21+,22-,25?;;;/m1.../s1.
What are the key properties of bis(2-methylphenyl)-[(1S,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphanium;carbanide;iridium?
bis(2-methylphenyl)-[(1S,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphanium;carbanide;iridium has a molecular weight of 643.83 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylphenyl)-[(1S,4R)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]phosphanium;carbanide;iridium is sourced from PubChem (CID 135085550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).