2-[4-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(3,5-ditert-butylphenyl)pyrimidin-2-yl]phenol;platinum

C39H42N3OPtS- — CID 153280348

About 2-[4-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(3,5-ditert-butylphenyl)pyrimidin-2-yl]phenol;platinum

2-[4-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(3,5-ditert-butylphenyl)pyrimidin-2-yl]phenol;platinum (PubChem CID 153280348) has the molecular formula C39H42N3OPtS- and a molecular weight of 795.93 g/mol. Its IUPAC name is 2-[4-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(3,5-ditert-butylphenyl)pyrimidin-2-yl]phenol;platinum.

Molecular Properties

• Compound Name: 2-[4-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(3,5-ditert-butylphenyl)pyrimidin-2-yl]phenol;platinum
• PubChem CID: 153280348
• Molecular Formula: C39H42N3OPtS-
• Molecular Weight: 795.93 g/mol
• Exact Mass: 795.27
• IUPAC Name: 2-[4-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(3,5-ditert-butylphenyl)pyrimidin-2-yl]phenol;platinum
• SMILES: CC(C)(C)c1cc(Sc2ccccn2)[c-]c(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3ccccc3O)n2)c1.[Pt]
• InChI: InChI=1S/C39H42N3OS.Pt/c1-37(2,3)27-18-25(19-28(22-27)38(4,5)6)32-24-33(42-36(41-32)31-14-10-11-15-34(31)43)26-20-29(39(7,8)9)23-30(21-26)44-35-16-12-13-17-40-35;/h10-20,22-24,43H,1-9H3;/q-1
• InChIKey: YQBRTUDIYJNHGQ-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 58.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.93
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(3,5-ditert-butylphenyl)pyrimidin-2-yl]phenol;platinum?

The IUPAC name of 2-[4-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(3,5-ditert-butylphenyl)pyrimidin-2-yl]phenol;platinum (CID 153280348) is 2-[4-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(3,5-ditert-butylphenyl)pyrimidin-2-yl]phenol;platinum.

What is the SMILES notation for 2-[4-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(3,5-ditert-butylphenyl)pyrimidin-2-yl]phenol;platinum?

The canonical SMILES for 2-[4-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(3,5-ditert-butylphenyl)pyrimidin-2-yl]phenol;platinum is CC(C)(C)c1cc(Sc2ccccn2)[c-]c(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3ccccc3O)n2)c1.[Pt].

What is the InChIKey of 2-[4-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(3,5-ditert-butylphenyl)pyrimidin-2-yl]phenol;platinum?

The InChIKey is YQBRTUDIYJNHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N3OS.Pt/c1-37(2,3)27-18-25(19-28(22-27)38(4,5)6)32-24-33(42-36(41-32)31-14-10-11-15-34(31)43)26-20-29(39(7,8)9)23-30(21-26)44-35-16-12-13-17-40-35;/h10-20,22-24,43H,1-9H3;/q-1;.

What are the key properties of 2-[4-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(3,5-ditert-butylphenyl)pyrimidin-2-yl]phenol;platinum?

2-[4-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(3,5-ditert-butylphenyl)pyrimidin-2-yl]phenol;platinum has a molecular weight of 795.93 g/mol, XLogP of 10.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(3,5-ditert-butylphenyl)pyrimidin-2-yl]phenol;platinum is sourced from PubChem (CID 153280348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).