platinum(2+);2-[3-[3-(7-propan-2-yl-[1]benzothiolo[2,3-c]pyridin-1-yl)benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol

C33H24N3OPtS+ — CID 168730583

About platinum(2+);2-[3-[3-(7-propan-2-yl-[1]benzothiolo[2,3-c]pyridin-1-yl)benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol

platinum(2+);2-[3-[3-(7-propan-2-yl-[1]benzothiolo[2,3-c]pyridin-1-yl)benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol (PubChem CID 168730583) has the molecular formula C33H24N3OPtS+ and a molecular weight of 705.72 g/mol. Its IUPAC name is platinum(2+);2-[3-[3-(7-propan-2-yl-[1]benzothiolo[2,3-c]pyridin-1-yl)benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol.

Molecular Properties

• Compound Name: platinum(2+);2-[3-[3-(7-propan-2-yl-[1]benzothiolo[2,3-c]pyridin-1-yl)benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol
• PubChem CID: 168730583
• Molecular Formula: C33H24N3OPtS+
• Molecular Weight: 705.72 g/mol
• Exact Mass: 705.13
• IUPAC Name: platinum(2+);2-[3-[3-(7-propan-2-yl-[1]benzothiolo[2,3-c]pyridin-1-yl)benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol
• SMILES: CC(C)c1ccc2c(c1)sc1c(-c3[c-]c(-[n+]4[c-]n(-c5ccccc5O)c5ccccc54)ccc3)nccc12.[Pt+2]
• InChI: InChI=1S/C33H24N3OS.Pt/c1-21(2)22-14-15-25-26-16-17-34-32(33(26)38-31(25)19-22)23-8-7-9-24(18-23)35-20-36(28-11-4-3-10-27(28)35)29-12-5-6-13-30(29)37;/h3-17,19,21,37H,1-2H3;/q-1;+2
• InChIKey: MPJNTJJJOPNKFE-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.72
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of platinum(2+);2-[3-[3-(7-propan-2-yl-[1]benzothiolo[2,3-c]pyridin-1-yl)benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol?

The IUPAC name of platinum(2+);2-[3-[3-(7-propan-2-yl-[1]benzothiolo[2,3-c]pyridin-1-yl)benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol (CID 168730583) is platinum(2+);2-[3-[3-(7-propan-2-yl-[1]benzothiolo[2,3-c]pyridin-1-yl)benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol.

What is the SMILES notation for platinum(2+);2-[3-[3-(7-propan-2-yl-[1]benzothiolo[2,3-c]pyridin-1-yl)benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol?

The canonical SMILES for platinum(2+);2-[3-[3-(7-propan-2-yl-[1]benzothiolo[2,3-c]pyridin-1-yl)benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol is CC(C)c1ccc2c(c1)sc1c(-c3[c-]c(-[n+]4[c-]n(-c5ccccc5O)c5ccccc54)ccc3)nccc12.[Pt+2].

What is the InChIKey of platinum(2+);2-[3-[3-(7-propan-2-yl-[1]benzothiolo[2,3-c]pyridin-1-yl)benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol?

The InChIKey is MPJNTJJJOPNKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N3OS.Pt/c1-21(2)22-14-15-25-26-16-17-34-32(33(26)38-31(25)19-22)23-8-7-9-24(18-23)35-20-36(28-11-4-3-10-27(28)35)29-12-5-6-13-30(29)37;/h3-17,19,21,37H,1-2H3;/q-1;+2.

What are the key properties of platinum(2+);2-[3-[3-(7-propan-2-yl-[1]benzothiolo[2,3-c]pyridin-1-yl)benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol?

platinum(2+);2-[3-[3-(7-propan-2-yl-[1]benzothiolo[2,3-c]pyridin-1-yl)benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol has a molecular weight of 705.72 g/mol, XLogP of 7.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for platinum(2+);2-[3-[3-(7-propan-2-yl-[1]benzothiolo[2,3-c]pyridin-1-yl)benzene-2-id-1-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol is sourced from PubChem (CID 168730583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).