tris(3,5-dimethyl-4-[[4-(1,2,2-triphenylethenyl)phenyl]methyl]pyrazol-1-ide);tris(gold(1+))

C96H81Au3N6 — CID 139174012

IUPACtris(3,5-dimethyl-4-[[4-(1,2,2-triphenylethenyl)phenyl]methyl]pyrazol-1-ide);tris(gold(1+))
SMILESCc1n[n-]c(C)c1Cc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.Cc1n[n-]c(C)c1Cc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.Cc1n[n-]c(C)c1Cc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.[Au+].[Au+].[Au+]
InChIInChI=1S/3C32H27N2.3Au/c3*1-23-30(24(2)34-33-23)22-25-18-20-29(21-19-25)32(28-16-10-5-11-17-28)31(26-12-6-3-7-13-26)27-14-8-4-9-15-27;;;/h3*3-21H,22H2,1-2H3;;;/q3*-1;3*+1
InChIKeyINZHDPMVXIYQGB-UHFFFAOYSA-N
MW1909.65 g/mol
LogP21.75
Rot. Bonds18

About tris(3,5-dimethyl-4-[[4-(1,2,2-triphenylethenyl)phenyl]methyl]pyrazol-1-ide);tris(gold(1+))

tris(3,5-dimethyl-4-[[4-(1,2,2-triphenylethenyl)phenyl]methyl]pyrazol-1-ide);tris(gold(1+)) (PubChem CID 139174012) has the molecular formula C96H81Au3N6 and a molecular weight of 1909.65 g/mol. Its IUPAC name is tris(3,5-dimethyl-4-[[4-(1,2,2-triphenylethenyl)phenyl]methyl]pyrazol-1-ide);tris(gold(1+)).

Molecular Properties

Compound Nametris(3,5-dimethyl-4-[[4-(1,2,2-triphenylethenyl)phenyl]methyl]pyrazol-1-ide);tris(gold(1+))
PubChem CID139174012
Molecular FormulaC96H81Au3N6
Molecular Weight1909.65 g/mol
Exact Mass1908.55
IUPAC Nametris(3,5-dimethyl-4-[[4-(1,2,2-triphenylethenyl)phenyl]methyl]pyrazol-1-ide);tris(gold(1+))
SMILESCc1n[n-]c(C)c1Cc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.Cc1n[n-]c(C)c1Cc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.Cc1n[n-]c(C)c1Cc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.[Au+].[Au+].[Au+]
InChIInChI=1S/3C32H27N2.3Au/c3*1-23-30(24(2)34-33-23)22-25-18-20-29(21-19-25)32(28-16-10-5-11-17-28)31(26-12-6-3-7-13-26)27-14-8-4-9-15-27;;;/h3*3-21H,22H2,1-2H3;;;/q3*-1;3*+1
InChIKeyINZHDPMVXIYQGB-UHFFFAOYSA-N
XLogP21.75
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001909.65
LogP ≤ 521.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze tris(3,5-dimethyl-4-[[4-(1,2,2-triphenylethenyl)phenyl]methyl]pyrazol-1-ide);tris(gold(1+)) with MolForge

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Related Compounds

Tris(3,5-bis[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-ide);tris(gold(1+))
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Tris(3,5-diphenylpyrazol-1-yl)borane
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Hydrotris(3,5-diphenyl-1-pyrazolyl)borate
CID 123900971
Tris(3-benzyl-5-methylpyrazol-1-yl)borane
CID 91116062
Tris(3-benzyl-4-phenylpyrazol-1-yl)borane
CID 91142144
CID 118855576
CID 118855576
CID 129892870
CID 129892870
CID 139090023
CID 139090023
Iron;molecular nitrogen;toluene;tris[3-(1-adamantyl)-5-methylpyrazol-1-yl]boranuide
CID 139124480
Thallium(1+);tris(3-benzyl-5-methylpyrazol-1-yl)boranuide
CID 139131050
Tris(gold(1+));bis(3-methyl-5-phenylpyrazol-1-ide);5-methyl-3-phenylpyrazol-1-ide;oxolane
CID 139136608

Frequently Asked Questions

What is the IUPAC name of tris(3,5-dimethyl-4-[[4-(1,2,2-triphenylethenyl)phenyl]methyl]pyrazol-1-ide);tris(gold(1+))?
The IUPAC name of tris(3,5-dimethyl-4-[[4-(1,2,2-triphenylethenyl)phenyl]methyl]pyrazol-1-ide);tris(gold(1+)) (CID 139174012) is tris(3,5-dimethyl-4-[[4-(1,2,2-triphenylethenyl)phenyl]methyl]pyrazol-1-ide);tris(gold(1+)).
What is the SMILES notation for tris(3,5-dimethyl-4-[[4-(1,2,2-triphenylethenyl)phenyl]methyl]pyrazol-1-ide);tris(gold(1+))?
The canonical SMILES for tris(3,5-dimethyl-4-[[4-(1,2,2-triphenylethenyl)phenyl]methyl]pyrazol-1-ide);tris(gold(1+)) is Cc1n[n-]c(C)c1Cc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.Cc1n[n-]c(C)c1Cc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.Cc1n[n-]c(C)c1Cc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.[Au+].[Au+].[Au+].
What is the InChIKey of tris(3,5-dimethyl-4-[[4-(1,2,2-triphenylethenyl)phenyl]methyl]pyrazol-1-ide);tris(gold(1+))?
The InChIKey is INZHDPMVXIYQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C32H27N2.3Au/c3*1-23-30(24(2)34-33-23)22-25-18-20-29(21-19-25)32(28-16-10-5-11-17-28)31(26-12-6-3-7-13-26)27-14-8-4-9-15-27;;;/h3*3-21H,22H2,1-2H3;;;/q3*-1;3*+1.
What are the key properties of tris(3,5-dimethyl-4-[[4-(1,2,2-triphenylethenyl)phenyl]methyl]pyrazol-1-ide);tris(gold(1+))?
tris(3,5-dimethyl-4-[[4-(1,2,2-triphenylethenyl)phenyl]methyl]pyrazol-1-ide);tris(gold(1+)) has a molecular weight of 1909.65 g/mol, XLogP of 21.75, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,5-dimethyl-4-[[4-(1,2,2-triphenylethenyl)phenyl]methyl]pyrazol-1-ide);tris(gold(1+)) is sourced from PubChem (CID 139174012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).