diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;bromide

C27H30AuBrN3P2S+ — CID 165041474

IUPACdiphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;bromide
SMILESC#CC[N+]12CN3CN(C[PH+](C3)C1)C2.S=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.[Au+].[Br-]
InChIInChI=1S/C18H14PS.C9H15N3P.Au.BrH/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-12-5-10-4-11(6-12)8-13(7-10)9-12;;/h1-14H;1H,3-9H2;;1H/q-1;2*+1;
InChIKeyKKPAAKFDGYWGNB-UHFFFAOYSA-N
MW767.44 g/mol
LogP0.28
Rot. Bonds4

About diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;bromide

diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;bromide (PubChem CID 165041474) has the molecular formula C27H30AuBrN3P2S+ and a molecular weight of 767.44 g/mol. Its IUPAC name is diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;bromide.

Molecular Properties

Compound Namediphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;bromide
PubChem CID165041474
Molecular FormulaC27H30AuBrN3P2S+
Molecular Weight767.44 g/mol
Exact Mass766.05
IUPAC Namediphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;bromide
SMILESC#CC[N+]12CN3CN(C[PH+](C3)C1)C2.S=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.[Au+].[Br-]
InChIInChI=1S/C18H14PS.C9H15N3P.Au.BrH/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-12-5-10-4-11(6-12)8-13(7-10)9-12;;/h1-14H;1H,3-9H2;;1H/q-1;2*+1;
InChIKeyKKPAAKFDGYWGNB-UHFFFAOYSA-N
XLogP0.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.44
LogP ≤ 50.28
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;bromide?
The IUPAC name of diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;bromide (CID 165041474) is diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;bromide.
What is the SMILES notation for diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;bromide?
The canonical SMILES for diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;bromide is C#CC[N+]12CN3CN(C[PH+](C3)C1)C2.S=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.[Au+].[Br-].
What is the InChIKey of diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;bromide?
The InChIKey is KKPAAKFDGYWGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14PS.C9H15N3P.Au.BrH/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-12-5-10-4-11(6-12)8-13(7-10)9-12;;/h1-14H;1H,3-9H2;;1H/q-1;2*+1;.
What are the key properties of diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;bromide?
diphenyl-phenyl-sulfanylidene-λ5-phosphane;gold(1+);1-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;bromide has a molecular weight of 767.44 g/mol, XLogP of 0.28, 4 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-prop-2-ynyl-3,5-diaza-1-azonia-7-phosphoniatricyclo[3.3.1.13,7]decane;bromide is sourced from PubChem (CID 165041474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).