acetonitrile;bis(triphenyl-λ5-phosphanylidene)azanium;carbon monoxide;chromium

C43H32CrN2O5P2 — CID 134898198

IUPACacetonitrile;bis(triphenyl-λ5-phosphanylidene)azanium;carbon monoxide;chromium
SMILES[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH2-]C#N.[Cr].c1ccc(P(=[N+]=P(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H30NP2.C2H2N.5CO.Cr/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;1-2-3;5*1-2;/h1-30H;1H2;;;;;;/q+1;-1;;;;;;
InChIKeyIRNGMTVWVYYZKS-UHFFFAOYSA-N
MW770.68 g/mol
LogP6.56
Rot. Bonds6

About acetonitrile;bis(triphenyl-λ5-phosphanylidene)azanium;carbon monoxide;chromium

acetonitrile;bis(triphenyl-λ5-phosphanylidene)azanium;carbon monoxide;chromium (PubChem CID 134898198) has the molecular formula C43H32CrN2O5P2 and a molecular weight of 770.68 g/mol. Its IUPAC name is acetonitrile;bis(triphenyl-λ5-phosphanylidene)azanium;carbon monoxide;chromium.

Molecular Properties

Compound Nameacetonitrile;bis(triphenyl-λ5-phosphanylidene)azanium;carbon monoxide;chromium
PubChem CID134898198
Molecular FormulaC43H32CrN2O5P2
Molecular Weight770.68 g/mol
Exact Mass770.12
IUPAC Nameacetonitrile;bis(triphenyl-λ5-phosphanylidene)azanium;carbon monoxide;chromium
SMILES[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH2-]C#N.[Cr].c1ccc(P(=[N+]=P(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H30NP2.C2H2N.5CO.Cr/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;1-2-3;5*1-2;/h1-30H;1H2;;;;;;/q+1;-1;;;;;;
InChIKeyIRNGMTVWVYYZKS-UHFFFAOYSA-N
XLogP6.56
TPSA137.39 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.68
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;bis(triphenyl-λ5-phosphanylidene)azanium;carbon monoxide;chromium?
The IUPAC name of acetonitrile;bis(triphenyl-λ5-phosphanylidene)azanium;carbon monoxide;chromium (CID 134898198) is acetonitrile;bis(triphenyl-λ5-phosphanylidene)azanium;carbon monoxide;chromium.
What is the SMILES notation for acetonitrile;bis(triphenyl-λ5-phosphanylidene)azanium;carbon monoxide;chromium?
The canonical SMILES for acetonitrile;bis(triphenyl-λ5-phosphanylidene)azanium;carbon monoxide;chromium is [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH2-]C#N.[Cr].c1ccc(P(=[N+]=P(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of acetonitrile;bis(triphenyl-λ5-phosphanylidene)azanium;carbon monoxide;chromium?
The InChIKey is IRNGMTVWVYYZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30NP2.C2H2N.5CO.Cr/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;1-2-3;5*1-2;/h1-30H;1H2;;;;;;/q+1;-1;;;;;;.
What are the key properties of acetonitrile;bis(triphenyl-λ5-phosphanylidene)azanium;carbon monoxide;chromium?
acetonitrile;bis(triphenyl-λ5-phosphanylidene)azanium;carbon monoxide;chromium has a molecular weight of 770.68 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;bis(triphenyl-λ5-phosphanylidene)azanium;carbon monoxide;chromium is sourced from PubChem (CID 134898198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).