carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;3,3-dimethylbut-1-ene;ethene;iridium

C31H60IrO2P2 — CID 161345255

About carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;3,3-dimethylbut-1-ene;ethene;iridium

carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;3,3-dimethylbut-1-ene;ethene;iridium (PubChem CID 161345255) has the molecular formula C31H60IrO2P2 and a molecular weight of 718.98 g/mol. Its IUPAC name is carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;3,3-dimethylbut-1-ene;ethene;iridium.

Molecular Properties

• Compound Name: carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;3,3-dimethylbut-1-ene;ethene;iridium
• PubChem CID: 161345255
• Molecular Formula: C31H60IrO2P2
• Molecular Weight: 718.98 g/mol
• Exact Mass: 719.37
• IUPAC Name: carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;3,3-dimethylbut-1-ene;ethene;iridium
• SMILES: C=C.C=CC(C)(C)C.CC(C)(C)[PH+](Oc1[c-]c(O[PH+](C(C)(C)C)C(C)(C)C)ccc1)C(C)(C)C.[CH3-].[Ir]
• InChI: InChI=1S/C22H39O2P2.C6H12.C2H4.CH3.Ir/c1-19(2,3)25(20(4,5)6)23-17-14-13-15-18(16-17)24-26(21(7,8)9)22(10,11)12;1-5-6(2,3)4;1-2;;/h13-15H,1-12H3;5H,1H2,2-4H3;1-2H2;1H3;/q-1;;;-1;/p+2
• InChIKey: QKQRDUCOHITLAB-UHFFFAOYSA-P
• XLogP: 11.17
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.98
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;3,3-dimethylbut-1-ene;ethene;iridium?

The IUPAC name of carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;3,3-dimethylbut-1-ene;ethene;iridium (CID 161345255) is carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;3,3-dimethylbut-1-ene;ethene;iridium.

What is the SMILES notation for carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;3,3-dimethylbut-1-ene;ethene;iridium?

The canonical SMILES for carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;3,3-dimethylbut-1-ene;ethene;iridium is C=C.C=CC(C)(C)C.CC(C)(C)[PH+](Oc1[c-]c(O[PH+](C(C)(C)C)C(C)(C)C)ccc1)C(C)(C)C.[CH3-].[Ir].

What is the InChIKey of carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;3,3-dimethylbut-1-ene;ethene;iridium?

The InChIKey is QKQRDUCOHITLAB-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H39O2P2.C6H12.C2H4.CH3.Ir/c1-19(2,3)25(20(4,5)6)23-17-14-13-15-18(16-17)24-26(21(7,8)9)22(10,11)12;1-5-6(2,3)4;1-2;;/h13-15H,1-12H3;5H,1H2,2-4H3;1-2H2;1H3;/q-1;;;-1;/p+2.

What are the key properties of carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;3,3-dimethylbut-1-ene;ethene;iridium?

carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;3,3-dimethylbut-1-ene;ethene;iridium has a molecular weight of 718.98 g/mol, XLogP of 11.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;3,3-dimethylbut-1-ene;ethene;iridium is sourced from PubChem (CID 161345255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).