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

C33H33ClMnNO7P2- — CID 134899092

IUPACacetonitrile;carbon monoxide;bis(ethyl(diphenyl)phosphane);manganese;perchlorate
SMILESCC#N.CCP(c1ccccc1)c1ccccc1.CCP(c1ccccc1)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C14H15P.C2H3N.3CO.ClHO4.Mn/c2*1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-2-3;3*1-2;2-1(3,4)5;/h2*3-12H,2H2,1H3;1H3;;;;(H,2,3,4,5);/p-1
InChIKeyDJIIXYNSXLJRKT-UHFFFAOYSA-M
MW707.97 g/mol
LogP1.94
Rot. Bonds6

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

acetonitrile;carbon monoxide;bis(ethyl(diphenyl)phosphane);manganese;perchlorate (PubChem CID 134899092) has the molecular formula C33H33ClMnNO7P2- and a molecular weight of 707.97 g/mol. Its IUPAC name is acetonitrile;carbon monoxide;bis(ethyl(diphenyl)phosphane);manganese;perchlorate.

Molecular Properties

Compound Nameacetonitrile;carbon monoxide;bis(ethyl(diphenyl)phosphane);manganese;perchlorate
PubChem CID134899092
Molecular FormulaC33H33ClMnNO7P2-
Molecular Weight707.97 g/mol
Exact Mass707.08
IUPAC Nameacetonitrile;carbon monoxide;bis(ethyl(diphenyl)phosphane);manganese;perchlorate
SMILESCC#N.CCP(c1ccccc1)c1ccccc1.CCP(c1ccccc1)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C14H15P.C2H3N.3CO.ClHO4.Mn/c2*1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-2-3;3*1-2;2-1(3,4)5;/h2*3-12H,2H2,1H3;1H3;;;;(H,2,3,4,5);/p-1
InChIKeyDJIIXYNSXLJRKT-UHFFFAOYSA-M
XLogP1.94
TPSA175.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.97
LogP ≤ 51.94
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;bis(ethyl(diphenyl)phosphane);manganese;perchlorate?
The IUPAC name of acetonitrile;carbon monoxide;bis(ethyl(diphenyl)phosphane);manganese;perchlorate (CID 134899092) is acetonitrile;carbon monoxide;bis(ethyl(diphenyl)phosphane);manganese;perchlorate.
What is the SMILES notation for acetonitrile;carbon monoxide;bis(ethyl(diphenyl)phosphane);manganese;perchlorate?
The canonical SMILES for acetonitrile;carbon monoxide;bis(ethyl(diphenyl)phosphane);manganese;perchlorate is CC#N.CCP(c1ccccc1)c1ccccc1.CCP(c1ccccc1)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of acetonitrile;carbon monoxide;bis(ethyl(diphenyl)phosphane);manganese;perchlorate?
The InChIKey is DJIIXYNSXLJRKT-UHFFFAOYSA-M. The full InChI is InChI=1S/2C14H15P.C2H3N.3CO.ClHO4.Mn/c2*1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-2-3;3*1-2;2-1(3,4)5;/h2*3-12H,2H2,1H3;1H3;;;;(H,2,3,4,5);/p-1.
What are the key properties of acetonitrile;carbon monoxide;bis(ethyl(diphenyl)phosphane);manganese;perchlorate?
acetonitrile;carbon monoxide;bis(ethyl(diphenyl)phosphane);manganese;perchlorate has a molecular weight of 707.97 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;carbon monoxide;bis(ethyl(diphenyl)phosphane);manganese;perchlorate is sourced from PubChem (CID 134899092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).