CID 11297766

C49H35IrO4P2W — CID 11297766

IUPAC—
SMILES[C-]#CC#[C-].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[Ir].[W+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C5H5.C4.4CO.Ir.W/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;1-3-4-2;4*1-2;;/h2*1-15H;1-5H;;;;;;;/q;;;-2;;;;;;+2
InChIKeyHIWCLVIIDHOLKD-UHFFFAOYSA-N
MW1125.82 g/mol
LogP7.92
Rot. Bonds6

About CID 11297766

CID 11297766 (PubChem CID 11297766) has the molecular formula C49H35IrO4P2W and a molecular weight of 1125.82 g/mol.

Molecular Properties

Compound NameCID 11297766
PubChem CID11297766
Molecular FormulaC49H35IrO4P2W
Molecular Weight1125.82 g/mol
Exact Mass1126.11
IUPAC Name—
SMILES[C-]#CC#[C-].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[Ir].[W+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C5H5.C4.4CO.Ir.W/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;1-3-4-2;4*1-2;;/h2*1-15H;1-5H;;;;;;;/q;;;-2;;;;;;+2
InChIKeyHIWCLVIIDHOLKD-UHFFFAOYSA-N
XLogP7.92
TPSA79.60 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.82
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 10963762
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carbon monoxide;iridium;bis(triphenylphosphane);dibromide
CID 155883167
carbon monoxide;rhenium;triphenylphosphane
CID 139109889
carbon monoxide;platinum;sulfanide;tris(triphenylphosphane)
CID 10931243
carbon monoxide;platinum;sulfanide;bis(triphenylphosphane)
CID 10931102
carbon monoxide;ruthenium(1+);bis(triphenylphosphane);dihydrochloride
CID 170843767
CID 11147138
CID 11147138
iridium;bis(triphenylphosphane);hydrobromide
CID 173399241
stibane;triphenylphosphane;hexahydrofluoride
CID 174582566
triphenylphosphane
CID 139056248
carbon monoxide;dichlororhodium;bis(triphenylphosphane)
CID 11136420

Frequently Asked Questions

What is the IUPAC name of CID 11297766?
The IUPAC name of CID 11297766 (CID 11297766) is not available.
What is the SMILES notation for CID 11297766?
The canonical SMILES for CID 11297766 is [C-]#CC#[C-].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[Ir].[W+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 11297766?
The InChIKey is HIWCLVIIDHOLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15P.C5H5.C4.4CO.Ir.W/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;1-3-4-2;4*1-2;;/h2*1-15H;1-5H;;;;;;;/q;;;-2;;;;;;+2.
What are the key properties of CID 11297766?
CID 11297766 has a molecular weight of 1125.82 g/mol, XLogP of 7.92, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11297766 is sourced from PubChem (CID 11297766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).