4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);hexafluorophosphate

C41H44F6N3PPt — CID 139252153

About 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);hexafluorophosphate

4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);hexafluorophosphate (PubChem CID 139252153) has the molecular formula C41H44F6N3PPt and a molecular weight of 918.86 g/mol. Its IUPAC name is 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);hexafluorophosphate.

Molecular Properties

• Compound Name: 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);hexafluorophosphate
• PubChem CID: 139252153
• Molecular Formula: C41H44F6N3PPt
• Molecular Weight: 918.86 g/mol
• Exact Mass: 918.28
• IUPAC Name: 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);hexafluorophosphate
• SMILES: CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)ccn3)n2)c1.F[P-](F)(F)(F)(F)F.[C-]#Cc1ccc(-c2ccccc2)cc1.[Pt+2]
• InChI: InChI=1S/C27H35N3.C14H9.F6P.Pt/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;1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13;1-7(2,3,4,5)6;/h10-17H,1-9H3;3-11H;;/q;2*-1;+2
• InChIKey: SMCDFLHPHJKVBQ-UHFFFAOYSA-N
• XLogP: 13.77
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.86
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);hexafluorophosphate?

The IUPAC name of 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);hexafluorophosphate (CID 139252153) is 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);hexafluorophosphate.

What is the SMILES notation for 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);hexafluorophosphate?

The canonical SMILES for 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);hexafluorophosphate is CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)ccn3)n2)c1.F[P-](F)(F)(F)(F)F.[C-]#Cc1ccc(-c2ccccc2)cc1.[Pt+2].

What is the InChIKey of 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);hexafluorophosphate?

The InChIKey is SMCDFLHPHJKVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3.C14H9.F6P.Pt/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;1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13;1-7(2,3,4,5)6;/h10-17H,1-9H3;3-11H;;/q;2*-1;+2.

What are the key properties of 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);hexafluorophosphate?

4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);hexafluorophosphate has a molecular weight of 918.86 g/mol, XLogP of 13.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine;1-ethynyl-4-phenylbenzene;platinum(2+);hexafluorophosphate is sourced from PubChem (CID 139252153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).