CID 11812873

C19H18MoNO2PS2+ — CID 11812873

IUPAC—
SMILESCC#N.S=P([S-])(c1ccccc1)c1ccccc1.[C-]#[O+].[C-]#[O+].[CH2][CH][CH2].[Mo+2]
InChIInChI=1S/C12H11PS2.C3H5.C2H3N.2CO.Mo/c14-13(15,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-2;1-2-3;2*1-2;/h1-10H,(H,14,15);3H,1-2H2;1H3;;;/q;;;;;+2/p-1
InChIKeyHIOGLRNJZXHPGX-UHFFFAOYSA-M
MW483.41 g/mol
LogP3.89
Rot. Bonds2

About CID 11812873

CID 11812873 (PubChem CID 11812873) has the molecular formula C19H18MoNO2PS2+ and a molecular weight of 483.41 g/mol.

Molecular Properties

Compound NameCID 11812873
PubChem CID11812873
Molecular FormulaC19H18MoNO2PS2+
Molecular Weight483.41 g/mol
Exact Mass484.96
IUPAC Name—
SMILESCC#N.S=P([S-])(c1ccccc1)c1ccccc1.[C-]#[O+].[C-]#[O+].[CH2][CH][CH2].[Mo+2]
InChIInChI=1S/C12H11PS2.C3H5.C2H3N.2CO.Mo/c14-13(15,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-2;1-2-3;2*1-2;/h1-10H,(H,14,15);3H,1-2H2;1H3;;;/q;;;;;+2/p-1
InChIKeyHIOGLRNJZXHPGX-UHFFFAOYSA-M
XLogP3.89
TPSA63.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11812873?
The IUPAC name of CID 11812873 (CID 11812873) is not available.
What is the SMILES notation for CID 11812873?
The canonical SMILES for CID 11812873 is CC#N.S=P([S-])(c1ccccc1)c1ccccc1.[C-]#[O+].[C-]#[O+].[CH2][CH][CH2].[Mo+2].
What is the InChIKey of CID 11812873?
The InChIKey is HIOGLRNJZXHPGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11PS2.C3H5.C2H3N.2CO.Mo/c14-13(15,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-2;1-2-3;2*1-2;/h1-10H,(H,14,15);3H,1-2H2;1H3;;;/q;;;;;+2/p-1.
What are the key properties of CID 11812873?
CID 11812873 has a molecular weight of 483.41 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11812873 is sourced from PubChem (CID 11812873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).