6-[3-methyl-5-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)oxybenzene-6-id-1-yl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene;platinum(2+)

C₃₉H₂₉F₃N₂OPtS — CID 169025605

About 6-[3-methyl-5-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)oxybenzene-6-id-1-yl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene;platinum(2+)

6-[3-methyl-5-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)oxybenzene-6-id-1-yl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene;platinum(2+) (PubChem CID 169025605) has the molecular formula C₃₉H₂₉F₃N₂OPtS and a molecular weight of 825.81 g/mol. Its IUPAC name is 6-[3-methyl-5-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)oxybenzene-6-id-1-yl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene;platinum(2+).

Molecular Properties

• Compound Name: 6-[3-methyl-5-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)oxybenzene-6-id-1-yl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene;platinum(2+)
• PubChem CID: 169025605
• Molecular Formula: C₃₉H₂₉F₃N₂OPtS
• Molecular Weight: 825.81 g/mol
• Exact Mass: 825.16
• IUPAC Name: 6-[3-methyl-5-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)oxybenzene-6-id-1-yl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene;platinum(2+)
• SMILES: Cc1cc(Oc2[c-]c(-c3nccc4c3Sc3cc(CC(C)(C)C(F)(F)F)cc5cccc-4c35)cc(C)c2)[c-]c(-c2ccccn2)c1.[Pt+2]
• InChI: InChI=1S/C39H29F3N2OS.Pt/c1-23-14-27(33-10-5-6-12-43-33)20-29(16-23)45-30-17-24(2)15-28(21-30)36-37-32(11-13-44-36)31-9-7-8-26-18-25(19-34(46-37)35(26)31)22-38(3,4)39(40,41)42;/h5-19H,22H2,1-4H3;/q-2;+2
• InChIKey: NHJHQMSBRXYFKK-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 35.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.81
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	0
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 6-[3-methyl-5-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)oxybenzene-6-id-1-yl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene;platinum(2+)?

The IUPAC name of 6-[3-methyl-5-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)oxybenzene-6-id-1-yl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene;platinum(2+) (CID 169025605) is 6-[3-methyl-5-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)oxybenzene-6-id-1-yl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene;platinum(2+).

What is the SMILES notation for 6-[3-methyl-5-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)oxybenzene-6-id-1-yl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene;platinum(2+)?

The canonical SMILES for 6-[3-methyl-5-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)oxybenzene-6-id-1-yl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene;platinum(2+) is Cc1cc(Oc2[c-]c(-c3nccc4c3Sc3cc(CC(C)(C)C(F)(F)F)cc5cccc-4c35)cc(C)c2)[c-]c(-c2ccccn2)c1.[Pt+2].

What is the InChIKey of 6-[3-methyl-5-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)oxybenzene-6-id-1-yl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene;platinum(2+)?

The InChIKey is NHJHQMSBRXYFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29F3N2OS.Pt/c1-23-14-27(33-10-5-6-12-43-33)20-29(16-23)45-30-17-24(2)15-28(21-30)36-37-32(11-13-44-36)31-9-7-8-26-18-25(19-34(46-37)35(26)31)22-38(3,4)39(40,41)42;/h5-19H,22H2,1-4H3;/q-2;+2.

What are the key properties of 6-[3-methyl-5-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)oxybenzene-6-id-1-yl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene;platinum(2+)?

6-[3-methyl-5-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)oxybenzene-6-id-1-yl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene;platinum(2+) has a molecular weight of 825.81 g/mol, XLogP of 11.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-methyl-5-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)oxybenzene-6-id-1-yl]-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-8-thia-5-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene;platinum(2+) is sourced from PubChem (CID 169025605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169025605 — identifiers, structure, computed properties (public domain)

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