2,4-ditert-butyl-6-[4-[6-[naphthalen-1-yl(pyridin-2-yl)amino]pyrazin-2-yl]-2-phenyl-5H-1,3-benzothiazol-5-id-6-yl]phenol;platinum

C46H40N5OPtS- — CID 162465901

About 2,4-ditert-butyl-6-[4-[6-[naphthalen-1-yl(pyridin-2-yl)amino]pyrazin-2-yl]-2-phenyl-5H-1,3-benzothiazol-5-id-6-yl]phenol;platinum

2,4-ditert-butyl-6-[4-[6-[naphthalen-1-yl(pyridin-2-yl)amino]pyrazin-2-yl]-2-phenyl-5H-1,3-benzothiazol-5-id-6-yl]phenol;platinum (PubChem CID 162465901) has the molecular formula C46H40N5OPtS- and a molecular weight of 906.01 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[6-[naphthalen-1-yl(pyridin-2-yl)amino]pyrazin-2-yl]-2-phenyl-5H-1,3-benzothiazol-5-id-6-yl]phenol;platinum.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-[6-[naphthalen-1-yl(pyridin-2-yl)amino]pyrazin-2-yl]-2-phenyl-5H-1,3-benzothiazol-5-id-6-yl]phenol;platinum
• PubChem CID: 162465901
• Molecular Formula: C46H40N5OPtS-
• Molecular Weight: 906.01 g/mol
• Exact Mass: 905.26
• IUPAC Name: 2,4-ditert-butyl-6-[4-[6-[naphthalen-1-yl(pyridin-2-yl)amino]pyrazin-2-yl]-2-phenyl-5H-1,3-benzothiazol-5-id-6-yl]phenol;platinum
• SMILES: CC(C)(C)c1cc(-c2[c-]c(-c3cncc(N(c4ccccn4)c4cccc5ccccc45)n3)c3nc(-c4ccccc4)sc3c2)c(O)c(C(C)(C)C)c1.[Pt]
• InChI: InChI=1S/C46H40N5OS.Pt/c1-45(2,3)32-25-34(43(52)36(26-32)46(4,5)6)31-23-35(42-39(24-31)53-44(50-42)30-16-8-7-9-17-30)37-27-47-28-41(49-37)51(40-21-12-13-22-48-40)38-20-14-18-29-15-10-11-19-33(29)38;/h7-22,24-28,52H,1-6H3;/q-1
• InChIKey: QTFWKFONGBDHAM-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 75.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.01
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-[6-[naphthalen-1-yl(pyridin-2-yl)amino]pyrazin-2-yl]-2-phenyl-5H-1,3-benzothiazol-5-id-6-yl]phenol;platinum?

The IUPAC name of 2,4-ditert-butyl-6-[4-[6-[naphthalen-1-yl(pyridin-2-yl)amino]pyrazin-2-yl]-2-phenyl-5H-1,3-benzothiazol-5-id-6-yl]phenol;platinum (CID 162465901) is 2,4-ditert-butyl-6-[4-[6-[naphthalen-1-yl(pyridin-2-yl)amino]pyrazin-2-yl]-2-phenyl-5H-1,3-benzothiazol-5-id-6-yl]phenol;platinum.

What is the SMILES notation for 2,4-ditert-butyl-6-[4-[6-[naphthalen-1-yl(pyridin-2-yl)amino]pyrazin-2-yl]-2-phenyl-5H-1,3-benzothiazol-5-id-6-yl]phenol;platinum?

The canonical SMILES for 2,4-ditert-butyl-6-[4-[6-[naphthalen-1-yl(pyridin-2-yl)amino]pyrazin-2-yl]-2-phenyl-5H-1,3-benzothiazol-5-id-6-yl]phenol;platinum is CC(C)(C)c1cc(-c2[c-]c(-c3cncc(N(c4ccccn4)c4cccc5ccccc45)n3)c3nc(-c4ccccc4)sc3c2)c(O)c(C(C)(C)C)c1.[Pt].

What is the InChIKey of 2,4-ditert-butyl-6-[4-[6-[naphthalen-1-yl(pyridin-2-yl)amino]pyrazin-2-yl]-2-phenyl-5H-1,3-benzothiazol-5-id-6-yl]phenol;platinum?

The InChIKey is QTFWKFONGBDHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N5OS.Pt/c1-45(2,3)32-25-34(43(52)36(26-32)46(4,5)6)31-23-35(42-39(24-31)53-44(50-42)30-16-8-7-9-17-30)37-27-47-28-41(49-37)51(40-21-12-13-22-48-40)38-20-14-18-29-15-10-11-19-33(29)38;/h7-22,24-28,52H,1-6H3;/q-1;.

What are the key properties of 2,4-ditert-butyl-6-[4-[6-[naphthalen-1-yl(pyridin-2-yl)amino]pyrazin-2-yl]-2-phenyl-5H-1,3-benzothiazol-5-id-6-yl]phenol;platinum?

2,4-ditert-butyl-6-[4-[6-[naphthalen-1-yl(pyridin-2-yl)amino]pyrazin-2-yl]-2-phenyl-5H-1,3-benzothiazol-5-id-6-yl]phenol;platinum has a molecular weight of 906.01 g/mol, XLogP of 12.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[4-[6-[naphthalen-1-yl(pyridin-2-yl)amino]pyrazin-2-yl]-2-phenyl-5H-1,3-benzothiazol-5-id-6-yl]phenol;platinum is sourced from PubChem (CID 162465901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).