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

C25H30AuF6N3P3S+ — CID 165087630

IUPACdiphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;hexafluorophosphate
SMILESC[N+]12CN3CN(C[PH+](C3)C1)C2.F[P-](F)(F)(F)(F)F.S=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.[Au+]
InChIInChI=1S/C18H14PS.C7H15N3P.Au.F6P/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-3-8-2-9(4-10)6-11(5-8)7-10;;1-7(2,3,4,5)6/h1-14H;2-7H2,1H3;;/q-1;2*+1;-1/p+1
InChIKeyDHPWUKFSGTVCRO-UHFFFAOYSA-O
MW808.48 g/mol
LogP6.66
Rot. Bonds3

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

diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;hexafluorophosphate (PubChem CID 165087630) has the molecular formula C25H30AuF6N3P3S+ and a molecular weight of 808.48 g/mol. Its IUPAC name is diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;hexafluorophosphate.

Molecular Properties

Compound Namediphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;hexafluorophosphate
PubChem CID165087630
Molecular FormulaC25H30AuF6N3P3S+
Molecular Weight808.48 g/mol
Exact Mass808.09
IUPAC Namediphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;hexafluorophosphate
SMILESC[N+]12CN3CN(C[PH+](C3)C1)C2.F[P-](F)(F)(F)(F)F.S=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.[Au+]
InChIInChI=1S/C18H14PS.C7H15N3P.Au.F6P/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-3-8-2-9(4-10)6-11(5-8)7-10;;1-7(2,3,4,5)6/h1-14H;2-7H2,1H3;;/q-1;2*+1;-1/p+1
InChIKeyDHPWUKFSGTVCRO-UHFFFAOYSA-O
XLogP6.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.48
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;hexafluorophosphate?
The IUPAC name of diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;hexafluorophosphate (CID 165087630) is diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;hexafluorophosphate.
What is the SMILES notation for diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;hexafluorophosphate?
The canonical SMILES for diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;hexafluorophosphate is C[N+]12CN3CN(C[PH+](C3)C1)C2.F[P-](F)(F)(F)(F)F.S=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.[Au+].
What is the InChIKey of diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;hexafluorophosphate?
The InChIKey is DHPWUKFSGTVCRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14PS.C7H15N3P.Au.F6P/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-3-8-2-9(4-10)6-11(5-8)7-10;;1-7(2,3,4,5)6/h1-14H;2-7H2,1H3;;/q-1;2*+1;-1/p+1.
What are the key properties of diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;hexafluorophosphate?
diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;hexafluorophosphate has a molecular weight of 808.48 g/mol, XLogP of 6.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-methyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;hexafluorophosphate is sourced from PubChem (CID 165087630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).