4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;gold(1+);trifluoromethanesulfonate

C28H35AuF3N3O3S — CID 11858840

IUPAC4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;gold(1+);trifluoromethanesulfonate
SMILESCC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)ccn3)n2)c1.O=S(=O)([O-])C(F)(F)F.[Au+]
InChIInChI=1S/C27H35N3.CHF3O3S.Au/c1-25(2,3)18-10-12-28-21(14-18)23-16-20(27(7,8)9)17-24(30-23)22-15-19(11-13-29-22)26(4,5)6;2-1(3,4)8(5,6)7;/h10-17H,1-9H3;(H,5,6,7);/q;;+1/p-1
InChIKeyXMHSUWZFVOKJRJ-UHFFFAOYSA-M
MW747.63 g/mol
LogP7.15
Rot. Bonds2

About 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;gold(1+);trifluoromethanesulfonate

4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;gold(1+);trifluoromethanesulfonate (PubChem CID 11858840) has the molecular formula C28H35AuF3N3O3S and a molecular weight of 747.63 g/mol. Its IUPAC name is 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;gold(1+);trifluoromethanesulfonate.

Molecular Properties

Compound Name4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;gold(1+);trifluoromethanesulfonate
PubChem CID11858840
Molecular FormulaC28H35AuF3N3O3S
Molecular Weight747.63 g/mol
Exact Mass747.20
IUPAC Name4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;gold(1+);trifluoromethanesulfonate
SMILESCC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)ccn3)n2)c1.O=S(=O)([O-])C(F)(F)F.[Au+]
InChIInChI=1S/C27H35N3.CHF3O3S.Au/c1-25(2,3)18-10-12-28-21(14-18)23-16-20(27(7,8)9)17-24(30-23)22-15-19(11-13-29-22)26(4,5)6;2-1(3,4)8(5,6)7;/h10-17H,1-9H3;(H,5,6,7);/q;;+1/p-1
InChIKeyXMHSUWZFVOKJRJ-UHFFFAOYSA-M
XLogP7.15
TPSA95.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.63
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;gold(1+);trifluoromethanesulfonate?
The IUPAC name of 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;gold(1+);trifluoromethanesulfonate (CID 11858840) is 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;gold(1+);trifluoromethanesulfonate.
What is the SMILES notation for 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;gold(1+);trifluoromethanesulfonate?
The canonical SMILES for 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;gold(1+);trifluoromethanesulfonate is CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)ccn3)n2)c1.O=S(=O)([O-])C(F)(F)F.[Au+].
What is the InChIKey of 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;gold(1+);trifluoromethanesulfonate?
The InChIKey is XMHSUWZFVOKJRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H35N3.CHF3O3S.Au/c1-25(2,3)18-10-12-28-21(14-18)23-16-20(27(7,8)9)17-24(30-23)22-15-19(11-13-29-22)26(4,5)6;2-1(3,4)8(5,6)7;/h10-17H,1-9H3;(H,5,6,7);/q;;+1/p-1.
What are the key properties of 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;gold(1+);trifluoromethanesulfonate?
4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;gold(1+);trifluoromethanesulfonate has a molecular weight of 747.63 g/mol, XLogP of 7.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;gold(1+);trifluoromethanesulfonate is sourced from PubChem (CID 11858840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).