carbanide;carbon monoxide;dimethyl but-2-ynedioate;iridium;bis(triphenylphosphane)

C44H39IrO5P2- — CID 134900108

IUPACcarbanide;carbon monoxide;dimethyl but-2-ynedioate;iridium;bis(triphenylphosphane)
SMILESCOC(=O)C#CC(=O)OC.[C-]#[O+].[CH3-].[Ir].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C6H6O4.CO.CH3.Ir/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-5(7)3-4-6(8)10-2;1-2;;/h2*1-15H;1-2H3;;1H3;/q;;;;-1;
InChIKeyXQCJLKNQEXFCFY-UHFFFAOYSA-N
MW901.96 g/mol
LogP6.64
Rot. Bonds6

About carbanide;carbon monoxide;dimethyl but-2-ynedioate;iridium;bis(triphenylphosphane)

carbanide;carbon monoxide;dimethyl but-2-ynedioate;iridium;bis(triphenylphosphane) (PubChem CID 134900108) has the molecular formula C44H39IrO5P2- and a molecular weight of 901.96 g/mol. Its IUPAC name is carbanide;carbon monoxide;dimethyl but-2-ynedioate;iridium;bis(triphenylphosphane).

Molecular Properties

Compound Namecarbanide;carbon monoxide;dimethyl but-2-ynedioate;iridium;bis(triphenylphosphane)
PubChem CID134900108
Molecular FormulaC44H39IrO5P2-
Molecular Weight901.96 g/mol
Exact Mass902.19
IUPAC Namecarbanide;carbon monoxide;dimethyl but-2-ynedioate;iridium;bis(triphenylphosphane)
SMILESCOC(=O)C#CC(=O)OC.[C-]#[O+].[CH3-].[Ir].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C6H6O4.CO.CH3.Ir/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-5(7)3-4-6(8)10-2;1-2;;/h2*1-15H;1-2H3;;1H3;/q;;;;-1;
InChIKeyXQCJLKNQEXFCFY-UHFFFAOYSA-N
XLogP6.64
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.96
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;carbon monoxide;dimethyl but-2-ynedioate;iridium;bis(triphenylphosphane)?
The IUPAC name of carbanide;carbon monoxide;dimethyl but-2-ynedioate;iridium;bis(triphenylphosphane) (CID 134900108) is carbanide;carbon monoxide;dimethyl but-2-ynedioate;iridium;bis(triphenylphosphane).
What is the SMILES notation for carbanide;carbon monoxide;dimethyl but-2-ynedioate;iridium;bis(triphenylphosphane)?
The canonical SMILES for carbanide;carbon monoxide;dimethyl but-2-ynedioate;iridium;bis(triphenylphosphane) is COC(=O)C#CC(=O)OC.[C-]#[O+].[CH3-].[Ir].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of carbanide;carbon monoxide;dimethyl but-2-ynedioate;iridium;bis(triphenylphosphane)?
The InChIKey is XQCJLKNQEXFCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15P.C6H6O4.CO.CH3.Ir/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-5(7)3-4-6(8)10-2;1-2;;/h2*1-15H;1-2H3;;1H3;/q;;;;-1;.
What are the key properties of carbanide;carbon monoxide;dimethyl but-2-ynedioate;iridium;bis(triphenylphosphane)?
carbanide;carbon monoxide;dimethyl but-2-ynedioate;iridium;bis(triphenylphosphane) has a molecular weight of 901.96 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;carbon monoxide;dimethyl but-2-ynedioate;iridium;bis(triphenylphosphane) is sourced from PubChem (CID 134900108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).