CID 50897329

C25H21MoO5P+ — CID 50897329

IUPAC—
SMILES[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[Mo].c1ccc(O[PH+](Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C18H16O3P.C5H5.2CO.Mo/c1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18;1-2-4-5-3-1;2*1-2;/h1-15,22H;1-5H;;;/q+1;;;;
InChIKeySOFFNOPLCHMNPF-UHFFFAOYSA-N
MW528.35 g/mol
LogP6.13
Rot. Bonds6

About CID 50897329

CID 50897329 (PubChem CID 50897329) has the molecular formula C25H21MoO5P+ and a molecular weight of 528.35 g/mol.

Molecular Properties

Compound NameCID 50897329
PubChem CID50897329
Molecular FormulaC25H21MoO5P+
Molecular Weight528.35 g/mol
Exact Mass530.02
IUPAC Name—
SMILES[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[Mo].c1ccc(O[PH+](Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C18H16O3P.C5H5.2CO.Mo/c1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18;1-2-4-5-3-1;2*1-2;/h1-15,22H;1-5H;;;/q+1;;;;
InChIKeySOFFNOPLCHMNPF-UHFFFAOYSA-N
XLogP6.13
TPSA67.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.35
LogP ≤ 56.13
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 50897329?
The IUPAC name of CID 50897329 (CID 50897329) is not available.
What is the SMILES notation for CID 50897329?
The canonical SMILES for CID 50897329 is [C-]#[O+].[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[Mo].c1ccc(O[PH+](Oc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of CID 50897329?
The InChIKey is SOFFNOPLCHMNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3P.C5H5.2CO.Mo/c1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18;1-2-4-5-3-1;2*1-2;/h1-15,22H;1-5H;;;/q+1;;;;.
What are the key properties of CID 50897329?
CID 50897329 has a molecular weight of 528.35 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 50897329 is sourced from PubChem (CID 50897329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).