acetic acid;tris(2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine);gold;trifluoromethanesulfonic acid;hydrate

C123H109Au3F3N3O12P3S-6 — CID 159862323

IUPACacetic acid;tris(2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine);gold;trifluoromethanesulfonic acid;hydrate
SMILESCC(=O)O.COc1c[c-]c(-c2cc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)cc(-c3[c-]cc(C(C)(C)C)cc3)n2)cc1.COc1c[c-]c(-c2cc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)cc(-c3[c-]cc(C(C)(C)C)cc3)n2)cc1.COc1c[c-]c(-c2cc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)cc(-c3[c-]cc(C(C)(C)C)cc3)n2)cc1.O.O=S(=O)(O)C(F)(F)F.[Au].[Au].[Au]
InChIInChI=1S/3C40H34NO2P.C2H4O2.CHF3O3S.3Au.H2O/c3*1-40(2,3)33-21-15-30(16-22-33)38-27-32(28-39(41-38)31-17-23-34(43-4)24-18-31)29-19-25-37(26-20-29)44(42,35-11-7-5-8-12-35)36-13-9-6-10-14-36;1-2(3)4;2-1(3,4)8(5,6)7;;;;/h3*5-15,17,19-28H,1-4H3;1H3,(H,3,4);(H,5,6,7);;;;1H2/q3*-2;;;;;;
InChIKeyHYSMRXKTJBOPDF-UHFFFAOYSA-N
MW2594.12 g/mol
LogP25.54
Rot. Bonds21

About acetic acid;tris(2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine);gold;trifluoromethanesulfonic acid;hydrate

acetic acid;tris(2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine);gold;trifluoromethanesulfonic acid;hydrate (PubChem CID 159862323) has the molecular formula C123H109Au3F3N3O12P3S-6 and a molecular weight of 2594.12 g/mol. Its IUPAC name is acetic acid;tris(2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine);gold;trifluoromethanesulfonic acid;hydrate.

Molecular Properties

Compound Nameacetic acid;tris(2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine);gold;trifluoromethanesulfonic acid;hydrate
PubChem CID159862323
Molecular FormulaC123H109Au3F3N3O12P3S-6
Molecular Weight2594.12 g/mol
Exact Mass2592.59
IUPAC Nameacetic acid;tris(2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine);gold;trifluoromethanesulfonic acid;hydrate
SMILESCC(=O)O.COc1c[c-]c(-c2cc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)cc(-c3[c-]cc(C(C)(C)C)cc3)n2)cc1.COc1c[c-]c(-c2cc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)cc(-c3[c-]cc(C(C)(C)C)cc3)n2)cc1.COc1c[c-]c(-c2cc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)cc(-c3[c-]cc(C(C)(C)C)cc3)n2)cc1.O.O=S(=O)(O)C(F)(F)F.[Au].[Au].[Au]
InChIInChI=1S/3C40H34NO2P.C2H4O2.CHF3O3S.3Au.H2O/c3*1-40(2,3)33-21-15-30(16-22-33)38-27-32(28-39(41-38)31-17-23-34(43-4)24-18-31)29-19-25-37(26-20-29)44(42,35-11-7-5-8-12-35)36-13-9-6-10-14-36;1-2(3)4;2-1(3,4)8(5,6)7;;;;/h3*5-15,17,19-28H,1-4H3;1H3,(H,3,4);(H,5,6,7);;;;1H2/q3*-2;;;;;;
InChIKeyHYSMRXKTJBOPDF-UHFFFAOYSA-N
XLogP25.54
TPSA240.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002594.12
LogP ≤ 525.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;ethene;gold(3+)
CID 154620932
2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;diphenylazanide;gold(3+)
CID 154620957
2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;gold(3+);isothiocyanate
CID 154620922
2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(N,N-diphenylaniline);bis(gold(3+))
CID 158408500
2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine;ethenylbenzene;gold(3+)
CID 154620925
5-[(4-tert-butylphenyl)-phenylphosphoryl]-2-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzenesulfonic acid
CID 121257137
[4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate
CID 58151668
2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetic acid
CID 22575053
1-[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone
CID 39347514
2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate
CID 44888171
N-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]benzamide
CID 20896243
iron(2+);bis(4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
CID 139165193

Frequently Asked Questions

What is the IUPAC name of acetic acid;tris(2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine);gold;trifluoromethanesulfonic acid;hydrate?
The IUPAC name of acetic acid;tris(2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine);gold;trifluoromethanesulfonic acid;hydrate (CID 159862323) is acetic acid;tris(2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine);gold;trifluoromethanesulfonic acid;hydrate.
What is the SMILES notation for acetic acid;tris(2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine);gold;trifluoromethanesulfonic acid;hydrate?
The canonical SMILES for acetic acid;tris(2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine);gold;trifluoromethanesulfonic acid;hydrate is CC(=O)O.COc1c[c-]c(-c2cc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)cc(-c3[c-]cc(C(C)(C)C)cc3)n2)cc1.COc1c[c-]c(-c2cc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)cc(-c3[c-]cc(C(C)(C)C)cc3)n2)cc1.COc1c[c-]c(-c2cc(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)cc(-c3[c-]cc(C(C)(C)C)cc3)n2)cc1.O.O=S(=O)(O)C(F)(F)F.[Au].[Au].[Au].
What is the InChIKey of acetic acid;tris(2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine);gold;trifluoromethanesulfonic acid;hydrate?
The InChIKey is HYSMRXKTJBOPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C40H34NO2P.C2H4O2.CHF3O3S.3Au.H2O/c3*1-40(2,3)33-21-15-30(16-22-33)38-27-32(28-39(41-38)31-17-23-34(43-4)24-18-31)29-19-25-37(26-20-29)44(42,35-11-7-5-8-12-35)36-13-9-6-10-14-36;1-2(3)4;2-1(3,4)8(5,6)7;;;;/h3*5-15,17,19-28H,1-4H3;1H3,(H,3,4);(H,5,6,7);;;;1H2/q3*-2;;;;;;.
What are the key properties of acetic acid;tris(2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine);gold;trifluoromethanesulfonic acid;hydrate?
acetic acid;tris(2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine);gold;trifluoromethanesulfonic acid;hydrate has a molecular weight of 2594.12 g/mol, XLogP of 25.54, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tris(2-(4-tert-butylbenzene-6-id-1-yl)-4-(4-diphenylphosphorylphenyl)-6-(4-methoxybenzene-6-id-1-yl)pyridine);gold;trifluoromethanesulfonic acid;hydrate is sourced from PubChem (CID 159862323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).