acetylazanide;carbon monoxide;propan-2-ol;ruthenium(1+);bis(tricyclohexylphosphane)

C42H78NO3P2Ru — CID 11457089

IUPACacetylazanide;carbon monoxide;propan-2-ol;ruthenium(1+);bis(tricyclohexylphosphane)
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(C)O.CC([NH-])=O.[C-]#[O+].[Ru+]
InChIInChI=1S/2C18H33P.C3H8O.C2H5NO.CO.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3(2)4;1-2(3)4;1-2;/h2*16-18H,1-15H2;3-4H,1-2H3;1H3,(H2,3,4);;/q;;;;;+1/p-1
InChIKeyPGDSRWMNRRMQBD-UHFFFAOYSA-M
MW808.11 g/mol
LogP13.86
Rot. Bonds6

About acetylazanide;carbon monoxide;propan-2-ol;ruthenium(1+);bis(tricyclohexylphosphane)

acetylazanide;carbon monoxide;propan-2-ol;ruthenium(1+);bis(tricyclohexylphosphane) (PubChem CID 11457089) has the molecular formula C42H78NO3P2Ru and a molecular weight of 808.11 g/mol. Its IUPAC name is acetylazanide;carbon monoxide;propan-2-ol;ruthenium(1+);bis(tricyclohexylphosphane).

Molecular Properties

Compound Nameacetylazanide;carbon monoxide;propan-2-ol;ruthenium(1+);bis(tricyclohexylphosphane)
PubChem CID11457089
Molecular FormulaC42H78NO3P2Ru
Molecular Weight808.11 g/mol
Exact Mass808.45
IUPAC Nameacetylazanide;carbon monoxide;propan-2-ol;ruthenium(1+);bis(tricyclohexylphosphane)
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(C)O.CC([NH-])=O.[C-]#[O+].[Ru+]
InChIInChI=1S/2C18H33P.C3H8O.C2H5NO.CO.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3(2)4;1-2(3)4;1-2;/h2*16-18H,1-15H2;3-4H,1-2H3;1H3,(H2,3,4);;/q;;;;;+1/p-1
InChIKeyPGDSRWMNRRMQBD-UHFFFAOYSA-M
XLogP13.86
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.11
LogP ≤ 513.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze acetylazanide;carbon monoxide;propan-2-ol;ruthenium(1+);bis(tricyclohexylphosphane) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetylazanide;carbon monoxide;propan-2-ol;ruthenium(1+);bis(tricyclohexylphosphane)?
The IUPAC name of acetylazanide;carbon monoxide;propan-2-ol;ruthenium(1+);bis(tricyclohexylphosphane) (CID 11457089) is acetylazanide;carbon monoxide;propan-2-ol;ruthenium(1+);bis(tricyclohexylphosphane).
What is the SMILES notation for acetylazanide;carbon monoxide;propan-2-ol;ruthenium(1+);bis(tricyclohexylphosphane)?
The canonical SMILES for acetylazanide;carbon monoxide;propan-2-ol;ruthenium(1+);bis(tricyclohexylphosphane) is C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(C)O.CC([NH-])=O.[C-]#[O+].[Ru+].
What is the InChIKey of acetylazanide;carbon monoxide;propan-2-ol;ruthenium(1+);bis(tricyclohexylphosphane)?
The InChIKey is PGDSRWMNRRMQBD-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H33P.C3H8O.C2H5NO.CO.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3(2)4;1-2(3)4;1-2;/h2*16-18H,1-15H2;3-4H,1-2H3;1H3,(H2,3,4);;/q;;;;;+1/p-1.
What are the key properties of acetylazanide;carbon monoxide;propan-2-ol;ruthenium(1+);bis(tricyclohexylphosphane)?
acetylazanide;carbon monoxide;propan-2-ol;ruthenium(1+);bis(tricyclohexylphosphane) has a molecular weight of 808.11 g/mol, XLogP of 13.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylazanide;carbon monoxide;propan-2-ol;ruthenium(1+);bis(tricyclohexylphosphane) is sourced from PubChem (CID 11457089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).