gold(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]azanide

C28H28AuN3O4S2 — CID 54679768

IUPACgold(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]azanide
SMILESCc1c[c-]c(-c2ccccn2)cc1.Cc1ccc(S(=O)(=O)[N-]CC[N-]S(=O)(=O)c2ccc(C)cc2)cc1.[Au+3]
InChIInChI=1S/C16H18N2O4S2.C12H10N.Au/c1-13-3-7-15(8-4-13)23(19,20)17-11-12-18-24(21,22)16-9-5-14(2)6-10-16;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h3-10H,11-12H2,1-2H3;2-7,9H,1H3;/q-2;-1;+3
InChIKeyPOKFFBQECLEWQM-UHFFFAOYSA-N
MW731.65 g/mol
LogP5.98
Rot. Bonds8

About gold(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]azanide

gold(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]azanide (PubChem CID 54679768) has the molecular formula C28H28AuN3O4S2 and a molecular weight of 731.65 g/mol. Its IUPAC name is gold(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]azanide.

Molecular Properties

Compound Namegold(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]azanide
PubChem CID54679768
Molecular FormulaC28H28AuN3O4S2
Molecular Weight731.65 g/mol
Exact Mass731.12
IUPAC Namegold(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]azanide
SMILESCc1c[c-]c(-c2ccccn2)cc1.Cc1ccc(S(=O)(=O)[N-]CC[N-]S(=O)(=O)c2ccc(C)cc2)cc1.[Au+3]
InChIInChI=1S/C16H18N2O4S2.C12H10N.Au/c1-13-3-7-15(8-4-13)23(19,20)17-11-12-18-24(21,22)16-9-5-14(2)6-10-16;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h3-10H,11-12H2,1-2H3;2-7,9H,1H3;/q-2;-1;+3
InChIKeyPOKFFBQECLEWQM-UHFFFAOYSA-N
XLogP5.98
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.65
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine
CID 59307411
4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine
CID 118437639
copper bis(2-aminoethyl-(4-methylphenyl)sulfonylazanide)
CID 139070893
chloropalladium(1+);2-[2-(4-methylphenyl)sulfonylphenyl]pyridine;2-phenylpyridine
CID 139242717
bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine)
CID 157371936
gold(3+);(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylphenyl]azanide;2-(phenylmethyl)pyridine
CID 54679765
iridium;1-isoindol-2-id-1-ylethanone;2-(4-methylbenzene-6-id-1-yl)pyridine
CID 59431416
bis(2-(4-phenylbenzene-6-id-1-yl)pyridine);platinum(2+)
CID 58939535
3,3-dimethyl-N-pyridin-2-ylbutan-1-imine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-pyridin-2-ylpyridine
CID 165160879
5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine
CID 172506483
iridium;4-(4-methylbenzene-6-id-1-yl)furo[3,2-c]pyridine;2-phenylpyridine
CID 140788908
iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
CID 59470354

Frequently Asked Questions

What is the IUPAC name of gold(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]azanide?
The IUPAC name of gold(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]azanide (CID 54679768) is gold(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]azanide.
What is the SMILES notation for gold(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]azanide?
The canonical SMILES for gold(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]azanide is Cc1c[c-]c(-c2ccccn2)cc1.Cc1ccc(S(=O)(=O)[N-]CC[N-]S(=O)(=O)c2ccc(C)cc2)cc1.[Au+3].
What is the InChIKey of gold(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]azanide?
The InChIKey is POKFFBQECLEWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S2.C12H10N.Au/c1-13-3-7-15(8-4-13)23(19,20)17-11-12-18-24(21,22)16-9-5-14(2)6-10-16;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h3-10H,11-12H2,1-2H3;2-7,9H,1H3;/q-2;-1;+3.
What are the key properties of gold(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]azanide?
gold(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]azanide has a molecular weight of 731.65 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for gold(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]azanide is sourced from PubChem (CID 54679768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).