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

C24H27AuN3P2S+ — CID 164804599

IUPACdiphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane
SMILESC1N2CN3CN1C[PH+](C2)C3.S=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.[Au+]
InChIInChI=1S/C18H14PS.C6H12N3P.Au/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-2-9-3-8(1)5-10(4-7)6-9;/h1-14H;1-6H2;/q-1;;+1/p+1
InChIKeyBHWRQXPSYBSHOT-UHFFFAOYSA-O
MW648.48 g/mol
LogP3.13
Rot. Bonds3

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

diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane (PubChem CID 164804599) has the molecular formula C24H27AuN3P2S+ and a molecular weight of 648.48 g/mol. Its IUPAC name is diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Namediphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane
PubChem CID164804599
Molecular FormulaC24H27AuN3P2S+
Molecular Weight648.48 g/mol
Exact Mass648.11
IUPAC Namediphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane
SMILESC1N2CN3CN1C[PH+](C2)C3.S=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.[Au+]
InChIInChI=1S/C18H14PS.C6H12N3P.Au/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-2-9-3-8(1)5-10(4-7)6-9;/h1-14H;1-6H2;/q-1;;+1/p+1
InChIKeyBHWRQXPSYBSHOT-UHFFFAOYSA-O
XLogP3.13
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.48
LogP ≤ 53.13
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 diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane?
The IUPAC name of diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane (CID 164804599) is diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane?
The canonical SMILES for diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane is C1N2CN3CN1C[PH+](C2)C3.S=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.[Au+].
What is the InChIKey of diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane?
The InChIKey is BHWRQXPSYBSHOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14PS.C6H12N3P.Au/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-2-9-3-8(1)5-10(4-7)6-9;/h1-14H;1-6H2;/q-1;;+1/p+1.
What are the key properties of diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane?
diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane has a molecular weight of 648.48 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 164804599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).