1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

C41H30N4O2S2 — CID 59128656

IUPAC1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Sc3ccccc3)cnc21
InChIInChI=1S/C41H30N4O2S2/c46-49(47,37-24-14-5-15-25-37)44-30-39(38-26-36(28-42-40(38)44)48-35-22-12-4-13-23-35)31-27-43-45(29-31)41(32-16-6-1-7-17-32,33-18-8-2-9-19-33)34-20-10-3-11-21-34/h1-30H
InChIKeyQKDMIWNUUHQIJF-UHFFFAOYSA-N
MW674.85 g/mol
LogP9.13
Rot. Bonds9

About 1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 59128656) has the molecular formula C41H30N4O2S2 and a molecular weight of 674.85 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID59128656
Molecular FormulaC41H30N4O2S2
Molecular Weight674.85 g/mol
Exact Mass674.18
IUPAC Name1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Sc3ccccc3)cnc21
InChIInChI=1S/C41H30N4O2S2/c46-49(47,37-24-14-5-15-25-37)44-30-39(38-26-36(28-42-40(38)44)48-35-22-12-4-13-23-35)31-27-43-45(29-31)41(32-16-6-1-7-17-32,33-18-8-2-9-19-33)34-20-10-3-11-21-34/h1-30H
InChIKeyQKDMIWNUUHQIJF-UHFFFAOYSA-N
XLogP9.13
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.85
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 59128656) is 1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c2cc(Sc3ccccc3)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is QKDMIWNUUHQIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N4O2S2/c46-49(47,37-24-14-5-15-25-37)44-30-39(38-26-36(28-42-40(38)44)48-35-22-12-4-13-23-35)31-27-43-45(29-31)41(32-16-6-1-7-17-32,33-18-8-2-9-19-33)34-20-10-3-11-21-34/h1-30H.
What are the key properties of 1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 674.85 g/mol, XLogP of 9.13, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-phenylsulfanyl-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59128656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).