acetonitrile;carbon monoxide;manganese;bis(methyl(diphenyl)phosphane);perchlorate

C31H29ClMnNO7P2- — CID 134899091

IUPACacetonitrile;carbon monoxide;manganese;bis(methyl(diphenyl)phosphane);perchlorate
SMILESCC#N.CP(c1ccccc1)c1ccccc1.CP(c1ccccc1)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C13H13P.C2H3N.3CO.ClHO4.Mn/c2*1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-2-3;3*1-2;2-1(3,4)5;/h2*2-11H,1H3;1H3;;;;(H,2,3,4,5);/p-1
InChIKeyWNDIEJKGOANGNQ-UHFFFAOYSA-M
MW679.91 g/mol
LogP1.16
Rot. Bonds4

About acetonitrile;carbon monoxide;manganese;bis(methyl(diphenyl)phosphane);perchlorate

acetonitrile;carbon monoxide;manganese;bis(methyl(diphenyl)phosphane);perchlorate (PubChem CID 134899091) has the molecular formula C31H29ClMnNO7P2- and a molecular weight of 679.91 g/mol. Its IUPAC name is acetonitrile;carbon monoxide;manganese;bis(methyl(diphenyl)phosphane);perchlorate.

Molecular Properties

Compound Nameacetonitrile;carbon monoxide;manganese;bis(methyl(diphenyl)phosphane);perchlorate
PubChem CID134899091
Molecular FormulaC31H29ClMnNO7P2-
Molecular Weight679.91 g/mol
Exact Mass679.05
IUPAC Nameacetonitrile;carbon monoxide;manganese;bis(methyl(diphenyl)phosphane);perchlorate
SMILESCC#N.CP(c1ccccc1)c1ccccc1.CP(c1ccccc1)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C13H13P.C2H3N.3CO.ClHO4.Mn/c2*1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-2-3;3*1-2;2-1(3,4)5;/h2*2-11H,1H3;1H3;;;;(H,2,3,4,5);/p-1
InChIKeyWNDIEJKGOANGNQ-UHFFFAOYSA-M
XLogP1.16
TPSA175.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.91
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;carbon monoxide;manganese;bis(methyl(diphenyl)phosphane);perchlorate?
The IUPAC name of acetonitrile;carbon monoxide;manganese;bis(methyl(diphenyl)phosphane);perchlorate (CID 134899091) is acetonitrile;carbon monoxide;manganese;bis(methyl(diphenyl)phosphane);perchlorate.
What is the SMILES notation for acetonitrile;carbon monoxide;manganese;bis(methyl(diphenyl)phosphane);perchlorate?
The canonical SMILES for acetonitrile;carbon monoxide;manganese;bis(methyl(diphenyl)phosphane);perchlorate is CC#N.CP(c1ccccc1)c1ccccc1.CP(c1ccccc1)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of acetonitrile;carbon monoxide;manganese;bis(methyl(diphenyl)phosphane);perchlorate?
The InChIKey is WNDIEJKGOANGNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/2C13H13P.C2H3N.3CO.ClHO4.Mn/c2*1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-2-3;3*1-2;2-1(3,4)5;/h2*2-11H,1H3;1H3;;;;(H,2,3,4,5);/p-1.
What are the key properties of acetonitrile;carbon monoxide;manganese;bis(methyl(diphenyl)phosphane);perchlorate?
acetonitrile;carbon monoxide;manganese;bis(methyl(diphenyl)phosphane);perchlorate has a molecular weight of 679.91 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;carbon monoxide;manganese;bis(methyl(diphenyl)phosphane);perchlorate is sourced from PubChem (CID 134899091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).