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

C₂₄H₄₈IrNP₂+ — CID 6394919

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 Name: Azane;ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)benzene-2-id-1-yl]methyl]phosphanium;iridium
• PubChem CID: 6394919
• Molecular Formula: C₂₄H₄₈IrNP₂+
• Molecular Weight: 604.82 g/mol
• Exact Mass: 605.29
• IUPAC Name: azane;ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)benzene-2-id-1-yl]methyl]phosphanium;iridium
• SMILES: CC(C)(C)[PH+](Cc1[c-]c(C[PH+](C(C)(C)C)C(C)(C)C)ccc1)C(C)(C)C.N.[Ir]
• InChI: 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
• InChIKey: OPNYDCQCJGFIRU-UHFFFAOYSA-P
• XLogP: 8.27
• TPSA: 35.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.82
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 6394919 — identifiers, structure, computed properties (public domain)

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