2-[4-[3-benzyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1,3-benzothiazol-2-yl]-4,6-ditert-butylphenol;platinum

C45H41N2OPtS- — CID 164743352

About 2-[4-[3-benzyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1,3-benzothiazol-2-yl]-4,6-ditert-butylphenol;platinum

2-[4-[3-benzyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1,3-benzothiazol-2-yl]-4,6-ditert-butylphenol;platinum (PubChem CID 164743352) has the molecular formula C45H41N2OPtS- and a molecular weight of 852.98 g/mol. Its IUPAC name is 2-[4-[3-benzyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1,3-benzothiazol-2-yl]-4,6-ditert-butylphenol;platinum.

Molecular Properties

• Compound Name: 2-[4-[3-benzyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1,3-benzothiazol-2-yl]-4,6-ditert-butylphenol;platinum
• PubChem CID: 164743352
• Molecular Formula: C45H41N2OPtS-
• Molecular Weight: 852.98 g/mol
• Exact Mass: 852.26
• IUPAC Name: 2-[4-[3-benzyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1,3-benzothiazol-2-yl]-4,6-ditert-butylphenol;platinum
• SMILES: CC(C)(C)c1cc(-c2nc3c(-c4[c-]c(-c5cc(-c6ccccc6)ccn5)cc(Cc5ccccc5)c4)cccc3s2)c(O)c(C(C)(C)C)c1.[Pt]
• InChI: InChI=1S/C45H41N2OS.Pt/c1-44(2,3)35-27-37(42(48)38(28-35)45(4,5)6)43-47-41-36(18-13-19-40(41)49-43)33-23-30(22-29-14-9-7-10-15-29)24-34(25-33)39-26-32(20-21-46-39)31-16-11-8-12-17-31;/h7-21,23-24,26-28,48H,22H2,1-6H3;/q-1
• InChIKey: NFOLVIJXPXFYMZ-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 46.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.98
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-benzyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1,3-benzothiazol-2-yl]-4,6-ditert-butylphenol;platinum?

The IUPAC name of 2-[4-[3-benzyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1,3-benzothiazol-2-yl]-4,6-ditert-butylphenol;platinum (CID 164743352) is 2-[4-[3-benzyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1,3-benzothiazol-2-yl]-4,6-ditert-butylphenol;platinum.

What is the SMILES notation for 2-[4-[3-benzyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1,3-benzothiazol-2-yl]-4,6-ditert-butylphenol;platinum?

The canonical SMILES for 2-[4-[3-benzyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1,3-benzothiazol-2-yl]-4,6-ditert-butylphenol;platinum is CC(C)(C)c1cc(-c2nc3c(-c4[c-]c(-c5cc(-c6ccccc6)ccn5)cc(Cc5ccccc5)c4)cccc3s2)c(O)c(C(C)(C)C)c1.[Pt].

What is the InChIKey of 2-[4-[3-benzyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1,3-benzothiazol-2-yl]-4,6-ditert-butylphenol;platinum?

The InChIKey is NFOLVIJXPXFYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N2OS.Pt/c1-44(2,3)35-27-37(42(48)38(28-35)45(4,5)6)43-47-41-36(18-13-19-40(41)49-43)33-23-30(22-29-14-9-7-10-15-29)24-34(25-33)39-26-32(20-21-46-39)31-16-11-8-12-17-31;/h7-21,23-24,26-28,48H,22H2,1-6H3;/q-1;.

What are the key properties of 2-[4-[3-benzyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1,3-benzothiazol-2-yl]-4,6-ditert-butylphenol;platinum?

2-[4-[3-benzyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1,3-benzothiazol-2-yl]-4,6-ditert-butylphenol;platinum has a molecular weight of 852.98 g/mol, XLogP of 12.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-benzyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1,3-benzothiazol-2-yl]-4,6-ditert-butylphenol;platinum is sourced from PubChem (CID 164743352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).