hexakis(gold(1+));oxolane;hexakis(4-phenyl-3,5-bis(phenylsulfanylmethyl)pyrazol-1-ide)

C146H130Au6N12O2S12 — CID 139120907

IUPAChexakis(gold(1+));oxolane;hexakis(4-phenyl-3,5-bis(phenylsulfanylmethyl)pyrazol-1-ide)
SMILESC1CCOC1.C1CCOC1.[Au+].[Au+].[Au+].[Au+].[Au+].[Au+].c1ccc(SCc2n[n-]c(CSc3ccccc3)c2-c2ccccc2)cc1.c1ccc(SCc2n[n-]c(CSc3ccccc3)c2-c2ccccc2)cc1.c1ccc(SCc2n[n-]c(CSc3ccccc3)c2-c2ccccc2)cc1.c1ccc(SCc2n[n-]c(CSc3ccccc3)c2-c2ccccc2)cc1.c1ccc(SCc2n[n-]c(CSc3ccccc3)c2-c2ccccc2)cc1.c1ccc(SCc2n[n-]c(CSc3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/6C23H19N2S2.2C4H8O.6Au/c6*1-4-10-18(11-5-1)23-21(16-26-19-12-6-2-7-13-19)24-25-22(23)17-27-20-14-8-3-9-15-20;2*1-2-4-5-3-1;;;;;;/h6*1-15H,16-17H2;2*1-4H2;;;;;;/q6*-1;;;6*+1
InChIKeyWSCTWDQODPRTID-UHFFFAOYSA-N
MW3651.33 g/mol
LogP39.32
Rot. Bonds42

About hexakis(gold(1+));oxolane;hexakis(4-phenyl-3,5-bis(phenylsulfanylmethyl)pyrazol-1-ide)

hexakis(gold(1+));oxolane;hexakis(4-phenyl-3,5-bis(phenylsulfanylmethyl)pyrazol-1-ide) (PubChem CID 139120907) has the molecular formula C146H130Au6N12O2S12 and a molecular weight of 3651.33 g/mol. Its IUPAC name is hexakis(gold(1+));oxolane;hexakis(4-phenyl-3,5-bis(phenylsulfanylmethyl)pyrazol-1-ide).

Molecular Properties

Compound Namehexakis(gold(1+));oxolane;hexakis(4-phenyl-3,5-bis(phenylsulfanylmethyl)pyrazol-1-ide)
PubChem CID139120907
Molecular FormulaC146H130Au6N12O2S12
Molecular Weight3651.33 g/mol
Exact Mass3648.51
IUPAC Namehexakis(gold(1+));oxolane;hexakis(4-phenyl-3,5-bis(phenylsulfanylmethyl)pyrazol-1-ide)
SMILESC1CCOC1.C1CCOC1.[Au+].[Au+].[Au+].[Au+].[Au+].[Au+].c1ccc(SCc2n[n-]c(CSc3ccccc3)c2-c2ccccc2)cc1.c1ccc(SCc2n[n-]c(CSc3ccccc3)c2-c2ccccc2)cc1.c1ccc(SCc2n[n-]c(CSc3ccccc3)c2-c2ccccc2)cc1.c1ccc(SCc2n[n-]c(CSc3ccccc3)c2-c2ccccc2)cc1.c1ccc(SCc2n[n-]c(CSc3ccccc3)c2-c2ccccc2)cc1.c1ccc(SCc2n[n-]c(CSc3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/6C23H19N2S2.2C4H8O.6Au/c6*1-4-10-18(11-5-1)23-21(16-26-19-12-6-2-7-13-19)24-25-22(23)17-27-20-14-8-3-9-15-20;2*1-2-4-5-3-1;;;;;;/h6*1-15H,16-17H2;2*1-4H2;;;;;;/q6*-1;;;6*+1
InChIKeyWSCTWDQODPRTID-UHFFFAOYSA-N
XLogP39.32
TPSA180.40 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds42
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003651.33
LogP ≤ 539.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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Related Compounds

Hexasilver;hexakis(4-phenyl-3,5-bis(phenylsulfanylmethyl)pyrazol-1-ide)
CID 139120906
Hexakis(gold(1+));tetrakis(3-phenyl-5-thiophen-2-ylpyrazol-1-ide);bis(5-phenyl-3-thiophen-2-ylpyrazol-1-ide)
CID 139123312
Hexakis(gold(1+));bis(3-phenyl-5-thiophen-2-ylpyrazol-1-ide);tetrakis(5-phenyl-3-thiophen-2-ylpyrazol-1-ide)
CID 139123313

Frequently Asked Questions

What is the IUPAC name of hexakis(gold(1+));oxolane;hexakis(4-phenyl-3,5-bis(phenylsulfanylmethyl)pyrazol-1-ide)?
The IUPAC name of hexakis(gold(1+));oxolane;hexakis(4-phenyl-3,5-bis(phenylsulfanylmethyl)pyrazol-1-ide) (CID 139120907) is hexakis(gold(1+));oxolane;hexakis(4-phenyl-3,5-bis(phenylsulfanylmethyl)pyrazol-1-ide).
What is the SMILES notation for hexakis(gold(1+));oxolane;hexakis(4-phenyl-3,5-bis(phenylsulfanylmethyl)pyrazol-1-ide)?
The canonical SMILES for hexakis(gold(1+));oxolane;hexakis(4-phenyl-3,5-bis(phenylsulfanylmethyl)pyrazol-1-ide) is C1CCOC1.C1CCOC1.[Au+].[Au+].[Au+].[Au+].[Au+].[Au+].c1ccc(SCc2n[n-]c(CSc3ccccc3)c2-c2ccccc2)cc1.c1ccc(SCc2n[n-]c(CSc3ccccc3)c2-c2ccccc2)cc1.c1ccc(SCc2n[n-]c(CSc3ccccc3)c2-c2ccccc2)cc1.c1ccc(SCc2n[n-]c(CSc3ccccc3)c2-c2ccccc2)cc1.c1ccc(SCc2n[n-]c(CSc3ccccc3)c2-c2ccccc2)cc1.c1ccc(SCc2n[n-]c(CSc3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of hexakis(gold(1+));oxolane;hexakis(4-phenyl-3,5-bis(phenylsulfanylmethyl)pyrazol-1-ide)?
The InChIKey is WSCTWDQODPRTID-UHFFFAOYSA-N. The full InChI is InChI=1S/6C23H19N2S2.2C4H8O.6Au/c6*1-4-10-18(11-5-1)23-21(16-26-19-12-6-2-7-13-19)24-25-22(23)17-27-20-14-8-3-9-15-20;2*1-2-4-5-3-1;;;;;;/h6*1-15H,16-17H2;2*1-4H2;;;;;;/q6*-1;;;6*+1.
What are the key properties of hexakis(gold(1+));oxolane;hexakis(4-phenyl-3,5-bis(phenylsulfanylmethyl)pyrazol-1-ide)?
hexakis(gold(1+));oxolane;hexakis(4-phenyl-3,5-bis(phenylsulfanylmethyl)pyrazol-1-ide) has a molecular weight of 3651.33 g/mol, XLogP of 39.32, 42 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(gold(1+));oxolane;hexakis(4-phenyl-3,5-bis(phenylsulfanylmethyl)pyrazol-1-ide) is sourced from PubChem (CID 139120907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).