trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane

C41H42N4OSSi — CID 70930328

IUPACtrimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
SMILESC[Si](C)(C)CCOCN1CC(c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Sc3ccccc3)cnc21
InChIInChI=1S/C41H42N4OSSi/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/h4-23,26-29,39H,24-25,30-31H2,1-3H3
InChIKeyGQCJGDDMYSSLNJ-UHFFFAOYSA-N
MW666.97 g/mol
LogP9.53
Rot. Bonds12

About trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane

trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (PubChem CID 70930328) has the molecular formula C41H42N4OSSi and a molecular weight of 666.97 g/mol. Its IUPAC name is trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.

Molecular Properties

Compound Nametrimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
PubChem CID70930328
Molecular FormulaC41H42N4OSSi
Molecular Weight666.97 g/mol
Exact Mass666.28
IUPAC Nametrimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
SMILESC[Si](C)(C)CCOCN1CC(c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Sc3ccccc3)cnc21
InChIInChI=1S/C41H42N4OSSi/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/h4-23,26-29,39H,24-25,30-31H2,1-3H3
InChIKeyGQCJGDDMYSSLNJ-UHFFFAOYSA-N
XLogP9.53
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.97
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?
The IUPAC name of trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (CID 70930328) is trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.
What is the SMILES notation for trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?
The canonical SMILES for trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is C[Si](C)(C)CCOCN1CC(c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Sc3ccccc3)cnc21.
What is the InChIKey of trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?
The InChIKey is GQCJGDDMYSSLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N4OSSi/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/h4-23,26-29,39H,24-25,30-31H2,1-3H3.
What are the key properties of trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?
trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane has a molecular weight of 666.97 g/mol, XLogP of 9.53, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is sourced from PubChem (CID 70930328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).