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

C24H26AuFN3P2S+ — CID 164804606

IUPAC(4-fluorobenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane
SMILESC1N2CN3CN1C[PH+](C2)C3.Fc1c[c-]c(P(=S)(c2ccccc2)c2ccccc2)cc1.[Au+]
InChIInChI=1S/C18H13FPS.C6H12N3P.Au/c19-15-11-13-18(14-12-15)20(21,16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-7-2-9-3-8(1)5-10(4-7)6-9;/h1-13H;1-6H2;/q-1;;+1/p+1
InChIKeySZLWNZWMKPLJCP-UHFFFAOYSA-O
MW666.47 g/mol
LogP3.27
Rot. Bonds3

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

(4-fluorobenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane (PubChem CID 164804606) has the molecular formula C24H26AuFN3P2S+ and a molecular weight of 666.47 g/mol. Its IUPAC name is (4-fluorobenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name(4-fluorobenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane
PubChem CID164804606
Molecular FormulaC24H26AuFN3P2S+
Molecular Weight666.47 g/mol
Exact Mass666.10
IUPAC Name(4-fluorobenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane
SMILESC1N2CN3CN1C[PH+](C2)C3.Fc1c[c-]c(P(=S)(c2ccccc2)c2ccccc2)cc1.[Au+]
InChIInChI=1S/C18H13FPS.C6H12N3P.Au/c19-15-11-13-18(14-12-15)20(21,16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-7-2-9-3-8(1)5-10(4-7)6-9;/h1-13H;1-6H2;/q-1;;+1/p+1
InChIKeySZLWNZWMKPLJCP-UHFFFAOYSA-O
XLogP3.27
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.47
LogP ≤ 53.27
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 (4-fluorobenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane?
The IUPAC name of (4-fluorobenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane (CID 164804606) is (4-fluorobenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for (4-fluorobenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane?
The canonical SMILES for (4-fluorobenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane is C1N2CN3CN1C[PH+](C2)C3.Fc1c[c-]c(P(=S)(c2ccccc2)c2ccccc2)cc1.[Au+].
What is the InChIKey of (4-fluorobenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane?
The InChIKey is SZLWNZWMKPLJCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13FPS.C6H12N3P.Au/c19-15-11-13-18(14-12-15)20(21,16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-7-2-9-3-8(1)5-10(4-7)6-9;/h1-13H;1-6H2;/q-1;;+1/p+1.
What are the key properties of (4-fluorobenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane?
(4-fluorobenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane has a molecular weight of 666.47 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorobenzene-6-id-1-yl)-diphenyl-sulfanylidene-λ5-phosphane;gold(1+);1,3,5-triaza-7-phosphoniatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 164804606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).