gold(1+);(3-methylbenzene-2-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane

C25H29AuN3P2S+ — CID 164804603

About gold(1+);(3-methylbenzene-2-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane

gold(1+);(3-methylbenzene-2-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane (PubChem CID 164804603) has the molecular formula C25H29AuN3P2S+ and a molecular weight of 662.51 g/mol. Its IUPAC name is gold(1+);(3-methylbenzene-2-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane.

Molecular Properties

• Compound Name: gold(1+);(3-methylbenzene-2-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane
• PubChem CID: 164804603
• Molecular Formula: C25H29AuN3P2S+
• Molecular Weight: 662.51 g/mol
• Exact Mass: 662.12
• IUPAC Name: gold(1+);(3-methylbenzene-2-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane
• SMILES: C1N2CN3CN1C[PH+](C2)C3.Cc1[c-]c(P(=S)(c2ccccc2)c2ccccc2)ccc1.[Au+]
• InChI: InChI=1S/C19H16PS.C6H12N3P.Au/c1-16-9-8-14-19(15-16)20(21,17-10-4-2-5-11-17)18-12-6-3-7-13-18;1-7-2-9-3-8(1)5-10(4-7)6-9;/h2-14H,1H3;1-6H2;/q-1;;+1/p+1
• InChIKey: YZSRXMDGXGMJCS-UHFFFAOYSA-O
• XLogP: 3.44
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.51
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of gold(1+);(3-methylbenzene-2-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane?

The IUPAC name of gold(1+);(3-methylbenzene-2-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane (CID 164804603) is gold(1+);(3-methylbenzene-2-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane.

What is the SMILES notation for gold(1+);(3-methylbenzene-2-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane?

The canonical SMILES for gold(1+);(3-methylbenzene-2-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane is C1N2CN3CN1C[PH+](C2)C3.Cc1[c-]c(P(=S)(c2ccccc2)c2ccccc2)ccc1.[Au+].

What is the InChIKey of gold(1+);(3-methylbenzene-2-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane?

The InChIKey is YZSRXMDGXGMJCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16PS.C6H12N3P.Au/c1-16-9-8-14-19(15-16)20(21,17-10-4-2-5-11-17)18-12-6-3-7-13-18;1-7-2-9-3-8(1)5-10(4-7)6-9;/h2-14H,1H3;1-6H2;/q-1;;+1/p+1.

What are the key properties of gold(1+);(3-methylbenzene-2-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane?

gold(1+);(3-methylbenzene-2-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane has a molecular weight of 662.51 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for gold(1+);(3-methylbenzene-2-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 164804603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).