CID 135081633

C28H21AuMnO4P — CID 135081633

IUPAC—
SMILES[Au+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH2-]C(=O)C1=CC=C[CH]1.[Mn].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C7H6O.3CO.Au.Mn/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(8)7-4-2-3-5-7;3*1-2;;/h1-15H;2-5H,1H2;;;;;/q;-1;;;;+1;
InChIKeyQPXGJQZEGKEJPP-UHFFFAOYSA-N
MW704.35 g/mol
LogP4.42
Rot. Bonds4

About CID 135081633

CID 135081633 (PubChem CID 135081633) has the molecular formula C28H21AuMnO4P and a molecular weight of 704.35 g/mol.

Molecular Properties

Compound NameCID 135081633
PubChem CID135081633
Molecular FormulaC28H21AuMnO4P
Molecular Weight704.35 g/mol
Exact Mass704.02
IUPAC Name—
SMILES[Au+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH2-]C(=O)C1=CC=C[CH]1.[Mn].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C7H6O.3CO.Au.Mn/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(8)7-4-2-3-5-7;3*1-2;;/h1-15H;2-5H,1H2;;;;;/q;-1;;;;+1;
InChIKeyQPXGJQZEGKEJPP-UHFFFAOYSA-N
XLogP4.42
TPSA76.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.35
LogP ≤ 54.42
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 135081633?
The IUPAC name of CID 135081633 (CID 135081633) is not available.
What is the SMILES notation for CID 135081633?
The canonical SMILES for CID 135081633 is [Au+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH2-]C(=O)C1=CC=C[CH]1.[Mn].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 135081633?
The InChIKey is QPXGJQZEGKEJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C7H6O.3CO.Au.Mn/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(8)7-4-2-3-5-7;3*1-2;;/h1-15H;2-5H,1H2;;;;;/q;-1;;;;+1;.
What are the key properties of CID 135081633?
CID 135081633 has a molecular weight of 704.35 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135081633 is sourced from PubChem (CID 135081633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).