5-phenylsulfanyl-3-(2H-pyrrol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane

C58H53N7OS2Si — CID 91300280

About 5-phenylsulfanyl-3-(2H-pyrrol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane

5-phenylsulfanyl-3-(2H-pyrrol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (PubChem CID 91300280) has the molecular formula C58H53N7OS2Si and a molecular weight of 956.33 g/mol. Its IUPAC name is 5-phenylsulfanyl-3-(2H-pyrrol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.

Molecular Properties

• Compound Name: 5-phenylsulfanyl-3-(2H-pyrrol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
• PubChem CID: 91300280
• Molecular Formula: C58H53N7OS2Si
• Molecular Weight: 956.33 g/mol
• Exact Mass: 955.35
• IUPAC Name: 5-phenylsulfanyl-3-(2H-pyrrol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
• SMILES: C1=NCC=C1c1c[nH]c2ncc(Sc3ccccc3)cc12.C[Si](C)(C)CCOCn1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Sc3ccccc3)cnc21
• InChI: InChI=1S/C41H40N4OSSi.C17H13N3S/c1-48(2,3)25-24-46-31-44-30-39(38-26-37(28-42-40(38)44)47-36-22-14-7-15-23-36)32-27-43-45(29-32)41(33-16-8-4-9-17-33,34-18-10-5-11-19-34)35-20-12-6-13-21-35;1-2-4-13(5-3-1)21-14-8-15-16(12-6-7-18-9-12)11-20-17(15)19-10-14/h4-23,26-30H,24-25,31H2,1-3H3;1-6,8-11H,7H2,(H,19,20)
• InChIKey: ILGNHJVWBQWKJX-UHFFFAOYSA-N
• XLogP: 14.39
• TPSA: 85.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.33
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-phenylsulfanyl-3-(2H-pyrrol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The IUPAC name of 5-phenylsulfanyl-3-(2H-pyrrol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (CID 91300280) is 5-phenylsulfanyl-3-(2H-pyrrol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.

What is the SMILES notation for 5-phenylsulfanyl-3-(2H-pyrrol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The canonical SMILES for 5-phenylsulfanyl-3-(2H-pyrrol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is C1=NCC=C1c1c[nH]c2ncc(Sc3ccccc3)cc12.C[Si](C)(C)CCOCn1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Sc3ccccc3)cnc21.

What is the InChIKey of 5-phenylsulfanyl-3-(2H-pyrrol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The InChIKey is ILGNHJVWBQWKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4OSSi.C17H13N3S/c1-48(2,3)25-24-46-31-44-30-39(38-26-37(28-42-40(38)44)47-36-22-14-7-15-23-36)32-27-43-45(29-32)41(33-16-8-4-9-17-33,34-18-10-5-11-19-34)35-20-12-6-13-21-35;1-2-4-13(5-3-1)21-14-8-15-16(12-6-7-18-9-12)11-20-17(15)19-10-14/h4-23,26-30H,24-25,31H2,1-3H3;1-6,8-11H,7H2,(H,19,20).

What are the key properties of 5-phenylsulfanyl-3-(2H-pyrrol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

5-phenylsulfanyl-3-(2H-pyrrol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane has a molecular weight of 956.33 g/mol, XLogP of 14.39, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenylsulfanyl-3-(2H-pyrrol-4-yl)-1H-pyrrolo[2,3-b]pyridine;trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is sourced from PubChem (CID 91300280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).