gold(1+);(4-methylbenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane

C25H29AuN3P2S+ — CID 164804600

IUPACgold(1+);(4-methylbenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane
SMILESC1N2CN3CN1C[PH+](C2)C3.Cc1c[c-]c(P(=S)(c2ccccc2)c2ccccc2)cc1.[Au+]
InChIInChI=1S/C19H16PS.C6H12N3P.Au/c1-16-12-14-19(15-13-16)20(21,17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-7-2-9-3-8(1)5-10(4-7)6-9;/h2-14H,1H3;1-6H2;/q-1;;+1/p+1
InChIKeyKITLQBWFFUGTCJ-UHFFFAOYSA-O
MW662.51 g/mol
LogP3.44
Rot. Bonds3

About gold(1+);(4-methylbenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane

gold(1+);(4-methylbenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane (PubChem CID 164804600) has the molecular formula C25H29AuN3P2S+ and a molecular weight of 662.51 g/mol. Its IUPAC name is gold(1+);(4-methylbenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Namegold(1+);(4-methylbenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane
PubChem CID164804600
Molecular FormulaC25H29AuN3P2S+
Molecular Weight662.51 g/mol
Exact Mass662.12
IUPAC Namegold(1+);(4-methylbenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane
SMILESC1N2CN3CN1C[PH+](C2)C3.Cc1c[c-]c(P(=S)(c2ccccc2)c2ccccc2)cc1.[Au+]
InChIInChI=1S/C19H16PS.C6H12N3P.Au/c1-16-12-14-19(15-13-16)20(21,17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-7-2-9-3-8(1)5-10(4-7)6-9;/h2-14H,1H3;1-6H2;/q-1;;+1/p+1
InChIKeyKITLQBWFFUGTCJ-UHFFFAOYSA-O
XLogP3.44
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.51
LogP ≤ 53.44
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'}

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Frequently Asked Questions

What is the IUPAC name of gold(1+);(4-methylbenzene-6-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+);(4-methylbenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane (CID 164804600) is gold(1+);(4-methylbenzene-6-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+);(4-methylbenzene-6-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+);(4-methylbenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane is C1N2CN3CN1C[PH+](C2)C3.Cc1c[c-]c(P(=S)(c2ccccc2)c2ccccc2)cc1.[Au+].
What is the InChIKey of gold(1+);(4-methylbenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane?
The InChIKey is KITLQBWFFUGTCJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16PS.C6H12N3P.Au/c1-16-12-14-19(15-13-16)20(21,17-8-4-2-5-9-17)18-10-6-3-7-11-18;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+);(4-methylbenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane?
gold(1+);(4-methylbenzene-6-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+);(4-methylbenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 164804600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).