bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);methanol;bis(oxygen(2-));bis(vanadium(4+));disulfate

C42H72N4O16S2V2 — CID 139041352

About bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);methanol;bis(oxygen(2-));bis(vanadium(4+));disulfate

bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);methanol;bis(oxygen(2-));bis(vanadium(4+));disulfate (PubChem CID 139041352) has the molecular formula C42H72N4O16S2V2 and a molecular weight of 1055.07 g/mol. Its IUPAC name is bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);methanol;bis(oxygen(2-));bis(vanadium(4+));disulfate.

Molecular Properties

• Compound Name: bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);methanol;bis(oxygen(2-));bis(vanadium(4+));disulfate
• PubChem CID: 139041352
• Molecular Formula: C42H72N4O16S2V2
• Molecular Weight: 1055.07 g/mol
• Exact Mass: 1054.33
• IUPAC Name: bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);methanol;bis(oxygen(2-));bis(vanadium(4+));disulfate
• SMILES: CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CO.CO.CO.CO.CO.CO.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[O-2].[O-2].[V+4].[V+4]
• InChI: InChI=1S/2C18H24N2.6CH4O.2H2O4S.2O.2V/c2*1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;6*1-2;2*1-5(2,3)4;;;;/h2*7-12H,1-6H3;6*2H,1H3;2*(H2,1,2,3,4);;;;/q;;;;;;;;;;2*-2;2*+4/p-4
• InChIKey: ULLXOPJQAMUIDI-UHFFFAOYSA-J
• XLogP: 4.21
• TPSA: 390.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.07
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);methanol;bis(oxygen(2-));bis(vanadium(4+));disulfate?

The IUPAC name of bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);methanol;bis(oxygen(2-));bis(vanadium(4+));disulfate (CID 139041352) is bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);methanol;bis(oxygen(2-));bis(vanadium(4+));disulfate.

What is the SMILES notation for bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);methanol;bis(oxygen(2-));bis(vanadium(4+));disulfate?

The canonical SMILES for bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);methanol;bis(oxygen(2-));bis(vanadium(4+));disulfate is CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CO.CO.CO.CO.CO.CO.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[O-2].[O-2].[V+4].[V+4].

What is the InChIKey of bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);methanol;bis(oxygen(2-));bis(vanadium(4+));disulfate?

The InChIKey is ULLXOPJQAMUIDI-UHFFFAOYSA-J. The full InChI is InChI=1S/2C18H24N2.6CH4O.2H2O4S.2O.2V/c2*1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;6*1-2;2*1-5(2,3)4;;;;/h2*7-12H,1-6H3;6*2H,1H3;2*(H2,1,2,3,4);;;;/q;;;;;;;;;;2*-2;2*+4/p-4.

What are the key properties of bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);methanol;bis(oxygen(2-));bis(vanadium(4+));disulfate?

bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);methanol;bis(oxygen(2-));bis(vanadium(4+));disulfate has a molecular weight of 1055.07 g/mol, XLogP of 4.21, 2 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);methanol;bis(oxygen(2-));bis(vanadium(4+));disulfate is sourced from PubChem (CID 139041352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).