CID 139264353

C33H35AuBMn2O6-2 — CID 139264353

IUPAC—
SMILESCc1cc[cH-]c1.Cc1cc[cH-]c1.Cc1ccccc1.Cc1ccccc1.[Au+].[B].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH-]1OCCO1.[Mn].[Mn]
InChIInChI=1S/2C7H8.2C6H7.C3H5O2.4CO.Au.B.2Mn/c2*1-7-5-3-2-4-6-7;2*1-6-4-2-3-5-6;1-2-5-3-4-1;4*1-2;;;;/h2*2-6H,1H3;2*2-5H,1H3;3H,1-2H2;;;;;;;;/q;;3*-1;;;;;+1;;;
InChIKeySPDZJIVHKKBLPN-UHFFFAOYSA-N
MW845.29 g/mol
LogP7.03
Rot. Bonds

About CID 139264353

CID 139264353 (PubChem CID 139264353) has the molecular formula C33H35AuBMn2O6-2 and a molecular weight of 845.29 g/mol.

Molecular Properties

Compound NameCID 139264353
PubChem CID139264353
Molecular FormulaC33H35AuBMn2O6-2
Molecular Weight845.29 g/mol
Exact Mass845.10
IUPAC Name—
SMILESCc1cc[cH-]c1.Cc1cc[cH-]c1.Cc1ccccc1.Cc1ccccc1.[Au+].[B].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH-]1OCCO1.[Mn].[Mn]
InChIInChI=1S/2C7H8.2C6H7.C3H5O2.4CO.Au.B.2Mn/c2*1-7-5-3-2-4-6-7;2*1-6-4-2-3-5-6;1-2-5-3-4-1;4*1-2;;;;/h2*2-6H,1H3;2*2-5H,1H3;3H,1-2H2;;;;;;;;/q;;3*-1;;;;;+1;;;
InChIKeySPDZJIVHKKBLPN-UHFFFAOYSA-N
XLogP7.03
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.29
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of CID 139264353?
The IUPAC name of CID 139264353 (CID 139264353) is not available.
What is the SMILES notation for CID 139264353?
The canonical SMILES for CID 139264353 is Cc1cc[cH-]c1.Cc1cc[cH-]c1.Cc1ccccc1.Cc1ccccc1.[Au+].[B].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH-]1OCCO1.[Mn].[Mn].
What is the InChIKey of CID 139264353?
The InChIKey is SPDZJIVHKKBLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8.2C6H7.C3H5O2.4CO.Au.B.2Mn/c2*1-7-5-3-2-4-6-7;2*1-6-4-2-3-5-6;1-2-5-3-4-1;4*1-2;;;;/h2*2-6H,1H3;2*2-5H,1H3;3H,1-2H2;;;;;;;;/q;;3*-1;;;;;+1;;;.
What are the key properties of CID 139264353?
CID 139264353 has a molecular weight of 845.29 g/mol, XLogP of 7.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139264353 is sourced from PubChem (CID 139264353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).