azane;ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)benzene-2-id-1-yl]methyl]phosphanium;iridium

C24H48IrNP2+ — CID 6394919

IUPACazane;ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)benzene-2-id-1-yl]methyl]phosphanium;iridium
SMILESCC(C)(C)[PH+](Cc1[c-]c(C[PH+](C(C)(C)C)C(C)(C)C)ccc1)C(C)(C)C.N.[Ir]
InChIInChI=1S/C24H43P2.Ir.H3N/c1-21(2,3)25(22(4,5)6)17-19-14-13-15-20(16-19)18-26(23(7,8)9)24(10,11)12;;/h13-15H,17-18H2,1-12H3;;1H3/q-1;;/p+2
InChIKeyOPNYDCQCJGFIRU-UHFFFAOYSA-P
MW604.82 g/mol
LogP8.27
Rot. Bonds4

About azane;ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)benzene-2-id-1-yl]methyl]phosphanium;iridium

azane;ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)benzene-2-id-1-yl]methyl]phosphanium;iridium (PubChem CID 6394919) has the molecular formula C24H48IrNP2+ and a molecular weight of 604.82 g/mol. Its IUPAC name is azane;ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)benzene-2-id-1-yl]methyl]phosphanium;iridium.

Molecular Properties

Compound Nameazane;ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)benzene-2-id-1-yl]methyl]phosphanium;iridium
PubChem CID6394919
Molecular FormulaC24H48IrNP2+
Molecular Weight604.82 g/mol
Exact Mass605.29
IUPAC Nameazane;ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)benzene-2-id-1-yl]methyl]phosphanium;iridium
SMILESCC(C)(C)[PH+](Cc1[c-]c(C[PH+](C(C)(C)C)C(C)(C)C)ccc1)C(C)(C)C.N.[Ir]
InChIInChI=1S/C24H43P2.Ir.H3N/c1-21(2,3)25(22(4,5)6)17-19-14-13-15-20(16-19)18-26(23(7,8)9)24(10,11)12;;/h13-15H,17-18H2,1-12H3;;1H3/q-1;;/p+2
InChIKeyOPNYDCQCJGFIRU-UHFFFAOYSA-P
XLogP8.27
TPSA35.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.82
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze azane;ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)benzene-2-id-1-yl]methyl]phosphanium;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of azane;ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)benzene-2-id-1-yl]methyl]phosphanium;iridium?
The IUPAC name of azane;ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)benzene-2-id-1-yl]methyl]phosphanium;iridium (CID 6394919) is azane;ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)benzene-2-id-1-yl]methyl]phosphanium;iridium.
What is the SMILES notation for azane;ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)benzene-2-id-1-yl]methyl]phosphanium;iridium?
The canonical SMILES for azane;ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)benzene-2-id-1-yl]methyl]phosphanium;iridium is CC(C)(C)[PH+](Cc1[c-]c(C[PH+](C(C)(C)C)C(C)(C)C)ccc1)C(C)(C)C.N.[Ir].
What is the InChIKey of azane;ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)benzene-2-id-1-yl]methyl]phosphanium;iridium?
The InChIKey is OPNYDCQCJGFIRU-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H43P2.Ir.H3N/c1-21(2,3)25(22(4,5)6)17-19-14-13-15-20(16-19)18-26(23(7,8)9)24(10,11)12;;/h13-15H,17-18H2,1-12H3;;1H3/q-1;;/p+2.
What are the key properties of azane;ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)benzene-2-id-1-yl]methyl]phosphanium;iridium?
azane;ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)benzene-2-id-1-yl]methyl]phosphanium;iridium has a molecular weight of 604.82 g/mol, XLogP of 8.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)benzene-2-id-1-yl]methyl]phosphanium;iridium is sourced from PubChem (CID 6394919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).