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

C25H48IrO2P2 — CID 159998658

IUPACcarbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;ethene;iridium
SMILESC=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]
InChIInChI=1S/C22H39O2P2.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;1-2;;/h13-15H,1-12H3;1-2H2;1H3;/q-1;;-1;/p+2
InChIKeyBARZCGPQITXDIP-UHFFFAOYSA-P
MW634.82 g/mol
LogP8.95
Rot. Bonds4

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

carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;ethene;iridium (PubChem CID 159998658) has the molecular formula C25H48IrO2P2 and a molecular weight of 634.82 g/mol. Its IUPAC name is carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;ethene;iridium.

Molecular Properties

Compound Namecarbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;ethene;iridium
PubChem CID159998658
Molecular FormulaC25H48IrO2P2
Molecular Weight634.82 g/mol
Exact Mass635.28
IUPAC Namecarbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;ethene;iridium
SMILESC=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]
InChIInChI=1S/C22H39O2P2.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;1-2;;/h13-15H,1-12H3;1-2H2;1H3;/q-1;;-1;/p+2
InChIKeyBARZCGPQITXDIP-UHFFFAOYSA-P
XLogP8.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;ethene;iridium?
The IUPAC name of carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;ethene;iridium (CID 159998658) is carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;ethene;iridium.
What is the SMILES notation for carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;ethene;iridium?
The canonical SMILES for carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;ethene;iridium is 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;ethene;iridium?
The InChIKey is BARZCGPQITXDIP-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H39O2P2.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;1-2;;/h13-15H,1-12H3;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;ethene;iridium?
carbanide;ditert-butyl-(3-ditert-butylphosphaniumyloxybenzene-2-id-1-yl)oxyphosphanium;ethene;iridium has a molecular weight of 634.82 g/mol, XLogP of 8.95, 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;ethene;iridium is sourced from PubChem (CID 159998658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).