bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);gold;dihydrate

C36H52Au2N4O2 — CID 71593225

IUPACbis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);gold;dihydrate
SMILESCC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.O.O.[Au].[Au]
InChIInChI=1S/2C18H24N2.2Au.2H2O/c2*1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;;;;/h2*7-12H,1-6H3;;;2*1H2
InChIKeyIIKMFYXSDAEVFD-UHFFFAOYSA-N
MW966.77 g/mol
LogP7.82
Rot. Bonds2

About bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);gold;dihydrate

bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);gold;dihydrate (PubChem CID 71593225) has the molecular formula C36H52Au2N4O2 and a molecular weight of 966.77 g/mol. Its IUPAC name is bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);gold;dihydrate.

Molecular Properties

Compound Namebis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);gold;dihydrate
PubChem CID71593225
Molecular FormulaC36H52Au2N4O2
Molecular Weight966.77 g/mol
Exact Mass966.34
IUPAC Namebis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);gold;dihydrate
SMILESCC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.O.O.[Au].[Au]
InChIInChI=1S/2C18H24N2.2Au.2H2O/c2*1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;;;;/h2*7-12H,1-6H3;;;2*1H2
InChIKeyIIKMFYXSDAEVFD-UHFFFAOYSA-N
XLogP7.82
TPSA114.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.77
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);gold;dihydrate?
The IUPAC name of bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);gold;dihydrate (CID 71593225) is bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);gold;dihydrate.
What is the SMILES notation for bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);gold;dihydrate?
The canonical SMILES for bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);gold;dihydrate is CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.O.O.[Au].[Au].
What is the InChIKey of bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);gold;dihydrate?
The InChIKey is IIKMFYXSDAEVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H24N2.2Au.2H2O/c2*1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;;;;/h2*7-12H,1-6H3;;;2*1H2.
What are the key properties of bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);gold;dihydrate?
bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);gold;dihydrate has a molecular weight of 966.77 g/mol, XLogP of 7.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);gold;dihydrate is sourced from PubChem (CID 71593225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).