gold(1+);methyl-phenyl-phenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane

C19H25AuN3P2S+ — CID 164960577

IUPACgold(1+);methyl-phenyl-phenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane
SMILESC1N2CN3CN1C[PH+](C2)C3.CP(=S)(c1[c-]cccc1)c1ccccc1.[Au+]
InChIInChI=1S/C13H12PS.C6H12N3P.Au/c1-14(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-7-2-9-3-8(1)5-10(4-7)6-9;/h2-10H,1H3;1-6H2;/q-1;;+1/p+1
InChIKeyHCYSQGYYBZHVJS-UHFFFAOYSA-O
MW586.41 g/mol
LogP2.44
Rot. Bonds2

About gold(1+);methyl-phenyl-phenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane

gold(1+);methyl-phenyl-phenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane (PubChem CID 164960577) has the molecular formula C19H25AuN3P2S+ and a molecular weight of 586.41 g/mol. Its IUPAC name is gold(1+);methyl-phenyl-phenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Namegold(1+);methyl-phenyl-phenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane
PubChem CID164960577
Molecular FormulaC19H25AuN3P2S+
Molecular Weight586.41 g/mol
Exact Mass586.09
IUPAC Namegold(1+);methyl-phenyl-phenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane
SMILESC1N2CN3CN1C[PH+](C2)C3.CP(=S)(c1[c-]cccc1)c1ccccc1.[Au+]
InChIInChI=1S/C13H12PS.C6H12N3P.Au/c1-14(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-7-2-9-3-8(1)5-10(4-7)6-9;/h2-10H,1H3;1-6H2;/q-1;;+1/p+1
InChIKeyHCYSQGYYBZHVJS-UHFFFAOYSA-O
XLogP2.44
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze gold(1+);methyl-phenyl-phenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of gold(1+);methyl-phenyl-phenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane?
The IUPAC name of gold(1+);methyl-phenyl-phenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane (CID 164960577) is gold(1+);methyl-phenyl-phenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for gold(1+);methyl-phenyl-phenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane?
The canonical SMILES for gold(1+);methyl-phenyl-phenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane is C1N2CN3CN1C[PH+](C2)C3.CP(=S)(c1[c-]cccc1)c1ccccc1.[Au+].
What is the InChIKey of gold(1+);methyl-phenyl-phenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane?
The InChIKey is HCYSQGYYBZHVJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12PS.C6H12N3P.Au/c1-14(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-7-2-9-3-8(1)5-10(4-7)6-9;/h2-10H,1H3;1-6H2;/q-1;;+1/p+1.
What are the key properties of gold(1+);methyl-phenyl-phenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane?
gold(1+);methyl-phenyl-phenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane has a molecular weight of 586.41 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for gold(1+);methyl-phenyl-phenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 164960577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).