2-[4-(2,4-ditert-butyl-5-isoquinolin-3-ylbenzene-6-id-1-yl)-1,3-benzothiazol-2-yl]phenol;2-[4-(3-isoquinolin-3-ylbenzene-2-id-1-yl)-1,3-benzothiazol-2-yl]phenol;platinum

C64H50N4O2Pt2S2-2 — CID 157102646

About 2-[4-(2,4-ditert-butyl-5-isoquinolin-3-ylbenzene-6-id-1-yl)-1,3-benzothiazol-2-yl]phenol;2-[4-(3-isoquinolin-3-ylbenzene-2-id-1-yl)-1,3-benzothiazol-2-yl]phenol;platinum

2-[4-(2,4-ditert-butyl-5-isoquinolin-3-ylbenzene-6-id-1-yl)-1,3-benzothiazol-2-yl]phenol;2-[4-(3-isoquinolin-3-ylbenzene-2-id-1-yl)-1,3-benzothiazol-2-yl]phenol;platinum (PubChem CID 157102646) has the molecular formula C64H50N4O2Pt2S2-2 and a molecular weight of 1361.42 g/mol. Its IUPAC name is 2-[4-(2,4-ditert-butyl-5-isoquinolin-3-ylbenzene-6-id-1-yl)-1,3-benzothiazol-2-yl]phenol;2-[4-(3-isoquinolin-3-ylbenzene-2-id-1-yl)-1,3-benzothiazol-2-yl]phenol;platinum.

Molecular Properties

• Compound Name: 2-[4-(2,4-ditert-butyl-5-isoquinolin-3-ylbenzene-6-id-1-yl)-1,3-benzothiazol-2-yl]phenol;2-[4-(3-isoquinolin-3-ylbenzene-2-id-1-yl)-1,3-benzothiazol-2-yl]phenol;platinum
• PubChem CID: 157102646
• Molecular Formula: C64H50N4O2Pt2S2-2
• Molecular Weight: 1361.42 g/mol
• Exact Mass: 1360.27
• IUPAC Name: 2-[4-(2,4-ditert-butyl-5-isoquinolin-3-ylbenzene-6-id-1-yl)-1,3-benzothiazol-2-yl]phenol;2-[4-(3-isoquinolin-3-ylbenzene-2-id-1-yl)-1,3-benzothiazol-2-yl]phenol;platinum
• SMILES: CC(C)(C)c1cc(C(C)(C)C)c(-c2cccc3sc(-c4ccccc4O)nc23)[c-]c1-c1cc2ccccc2cn1.Oc1ccccc1-c1nc2c(-c3[c-]c(-c4cc5ccccc5cn4)ccc3)cccc2s1.[Pt].[Pt]
• InChI: InChI=1S/C36H33N2OS.C28H17N2OS.2Pt/c1-35(2,3)28-20-29(36(4,5)6)27(30-18-22-12-7-8-13-23(22)21-37-30)19-26(28)24-15-11-17-32-33(24)38-34(40-32)25-14-9-10-16-31(25)39;31-25-13-4-3-11-23(25)28-30-27-22(12-6-14-26(27)32-28)19-9-5-10-20(15-19)24-16-18-7-1-2-8-21(18)17-29-24;;/h7-18,20-21,39H,1-6H3;1-14,16-17,31H;;/q2*-1
• InChIKey: GMNBYZKNSPXFAH-UHFFFAOYSA-N
• XLogP: 17.29
• TPSA: 92.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1361.42
LogP ≤ 5	17.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-ditert-butyl-5-isoquinolin-3-ylbenzene-6-id-1-yl)-1,3-benzothiazol-2-yl]phenol;2-[4-(3-isoquinolin-3-ylbenzene-2-id-1-yl)-1,3-benzothiazol-2-yl]phenol;platinum?

The IUPAC name of 2-[4-(2,4-ditert-butyl-5-isoquinolin-3-ylbenzene-6-id-1-yl)-1,3-benzothiazol-2-yl]phenol;2-[4-(3-isoquinolin-3-ylbenzene-2-id-1-yl)-1,3-benzothiazol-2-yl]phenol;platinum (CID 157102646) is 2-[4-(2,4-ditert-butyl-5-isoquinolin-3-ylbenzene-6-id-1-yl)-1,3-benzothiazol-2-yl]phenol;2-[4-(3-isoquinolin-3-ylbenzene-2-id-1-yl)-1,3-benzothiazol-2-yl]phenol;platinum.

What is the SMILES notation for 2-[4-(2,4-ditert-butyl-5-isoquinolin-3-ylbenzene-6-id-1-yl)-1,3-benzothiazol-2-yl]phenol;2-[4-(3-isoquinolin-3-ylbenzene-2-id-1-yl)-1,3-benzothiazol-2-yl]phenol;platinum?

The canonical SMILES for 2-[4-(2,4-ditert-butyl-5-isoquinolin-3-ylbenzene-6-id-1-yl)-1,3-benzothiazol-2-yl]phenol;2-[4-(3-isoquinolin-3-ylbenzene-2-id-1-yl)-1,3-benzothiazol-2-yl]phenol;platinum is CC(C)(C)c1cc(C(C)(C)C)c(-c2cccc3sc(-c4ccccc4O)nc23)[c-]c1-c1cc2ccccc2cn1.Oc1ccccc1-c1nc2c(-c3[c-]c(-c4cc5ccccc5cn4)ccc3)cccc2s1.[Pt].[Pt].

What is the InChIKey of 2-[4-(2,4-ditert-butyl-5-isoquinolin-3-ylbenzene-6-id-1-yl)-1,3-benzothiazol-2-yl]phenol;2-[4-(3-isoquinolin-3-ylbenzene-2-id-1-yl)-1,3-benzothiazol-2-yl]phenol;platinum?

The InChIKey is GMNBYZKNSPXFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N2OS.C28H17N2OS.2Pt/c1-35(2,3)28-20-29(36(4,5)6)27(30-18-22-12-7-8-13-23(22)21-37-30)19-26(28)24-15-11-17-32-33(24)38-34(40-32)25-14-9-10-16-31(25)39;31-25-13-4-3-11-23(25)28-30-27-22(12-6-14-26(27)32-28)19-9-5-10-20(15-19)24-16-18-7-1-2-8-21(18)17-29-24;;/h7-18,20-21,39H,1-6H3;1-14,16-17,31H;;/q2*-1;;.

What are the key properties of 2-[4-(2,4-ditert-butyl-5-isoquinolin-3-ylbenzene-6-id-1-yl)-1,3-benzothiazol-2-yl]phenol;2-[4-(3-isoquinolin-3-ylbenzene-2-id-1-yl)-1,3-benzothiazol-2-yl]phenol;platinum?

2-[4-(2,4-ditert-butyl-5-isoquinolin-3-ylbenzene-6-id-1-yl)-1,3-benzothiazol-2-yl]phenol;2-[4-(3-isoquinolin-3-ylbenzene-2-id-1-yl)-1,3-benzothiazol-2-yl]phenol;platinum has a molecular weight of 1361.42 g/mol, XLogP of 17.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,4-ditert-butyl-5-isoquinolin-3-ylbenzene-6-id-1-yl)-1,3-benzothiazol-2-yl]phenol;2-[4-(3-isoquinolin-3-ylbenzene-2-id-1-yl)-1,3-benzothiazol-2-yl]phenol;platinum is sourced from PubChem (CID 157102646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).