benzenethiol;2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane

C64H69BrN8O2S2Si2 — CID 91421774

About benzenethiol;2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane

benzenethiol;2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (PubChem CID 91421774) has the molecular formula C64H69BrN8O2S2Si2 and a molecular weight of 1182.52 g/mol. Its IUPAC name is benzenethiol;2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.

Molecular Properties

• Compound Name: benzenethiol;2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
• PubChem CID: 91421774
• Molecular Formula: C64H69BrN8O2S2Si2
• Molecular Weight: 1182.52 g/mol
• Exact Mass: 1180.37
• IUPAC Name: benzenethiol;2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
• SMILES: C[Si](C)(C)CCOCn1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Br)cnc21.Cn1cc(-c2cn(COCC[Si](C)(C)C)c3ncc(Sc4ccccc4)cc23)cn1.Sc1ccccc1
• InChI: InChI=1S/C35H35BrN4OSi.C23H28N4OSSi.C6H6S/c1-42(2,3)20-19-41-26-39-25-33(32-21-31(36)23-37-34(32)39)27-22-38-40(24-27)35(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30;1-26-15-18(13-25-26)22-16-27(17-28-10-11-30(2,3)4)23-21(22)12-20(14-24-23)29-19-8-6-5-7-9-19;7-6-4-2-1-3-5-6/h4-18,21-25H,19-20,26H2,1-3H3;5-9,12-16H,10-11,17H2,1-4H3;1-5,7H
• InChIKey: MULNQSAQLPAXRW-UHFFFAOYSA-N
• XLogP: 16.69
• TPSA: 89.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.52
LogP ≤ 5	16.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenethiol;2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The IUPAC name of benzenethiol;2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (CID 91421774) is benzenethiol;2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.

What is the SMILES notation for benzenethiol;2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The canonical SMILES for benzenethiol;2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is C[Si](C)(C)CCOCn1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Br)cnc21.Cn1cc(-c2cn(COCC[Si](C)(C)C)c3ncc(Sc4ccccc4)cc23)cn1.Sc1ccccc1.

What is the InChIKey of benzenethiol;2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The InChIKey is MULNQSAQLPAXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35BrN4OSi.C23H28N4OSSi.C6H6S/c1-42(2,3)20-19-41-26-39-25-33(32-21-31(36)23-37-34(32)39)27-22-38-40(24-27)35(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30;1-26-15-18(13-25-26)22-16-27(17-28-10-11-30(2,3)4)23-21(22)12-20(14-24-23)29-19-8-6-5-7-9-19;7-6-4-2-1-3-5-6/h4-18,21-25H,19-20,26H2,1-3H3;5-9,12-16H,10-11,17H2,1-4H3;1-5,7H.

What are the key properties of benzenethiol;2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

benzenethiol;2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane has a molecular weight of 1182.52 g/mol, XLogP of 16.69, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzenethiol;2-[[5-bromo-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;trimethyl-[2-[[3-(1-methylpyrazol-4-yl)-5-phenylsulfanylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is sourced from PubChem (CID 91421774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).