3-[(E)-3-oxo-1-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-1-enyl]benzonitrile

C53H38N6O — CID 130450639

About 3-[(E)-3-oxo-1-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-1-enyl]benzonitrile

3-[(E)-3-oxo-1-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-1-enyl]benzonitrile (PubChem CID 130450639) has the molecular formula C53H38N6O and a molecular weight of 774.93 g/mol. Its IUPAC name is 3-[(E)-3-oxo-1-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-1-enyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(E)-3-oxo-1-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-1-enyl]benzonitrile
• PubChem CID: 130450639
• Molecular Formula: C53H38N6O
• Molecular Weight: 774.93 g/mol
• Exact Mass: 774.31
• IUPAC Name: 3-[(E)-3-oxo-1-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-1-enyl]benzonitrile
• SMILES: N#Cc1cccc(/C(=C\C=O)c2cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc3c2nnn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C53H38N6O/c54-38-39-20-19-21-40(36-39)47(34-35-60)48-37-49(56-52(41-22-7-1-8-23-41,42-24-9-2-10-25-42)43-26-11-3-12-27-43)55-51-50(48)57-58-59(51)53(44-28-13-4-14-29-44,45-30-15-5-16-31-45)46-32-17-6-18-33-46/h1-37H,(H,55,56)/b47-34+
• InChIKey: RPIFXVGTURDDGX-BKFSTLNTSA-N
• XLogP: 10.57
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.93
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-oxo-1-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-1-enyl]benzonitrile?

The IUPAC name of 3-[(E)-3-oxo-1-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-1-enyl]benzonitrile (CID 130450639) is 3-[(E)-3-oxo-1-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-1-enyl]benzonitrile.

What is the SMILES notation for 3-[(E)-3-oxo-1-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-1-enyl]benzonitrile?

The canonical SMILES for 3-[(E)-3-oxo-1-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-1-enyl]benzonitrile is N#Cc1cccc(/C(=C\C=O)c2cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc3c2nnn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.

What is the InChIKey of 3-[(E)-3-oxo-1-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-1-enyl]benzonitrile?

The InChIKey is RPIFXVGTURDDGX-BKFSTLNTSA-N. The full InChI is InChI=1S/C53H38N6O/c54-38-39-20-19-21-40(36-39)47(34-35-60)48-37-49(56-52(41-22-7-1-8-23-41,42-24-9-2-10-25-42)43-26-11-3-12-27-43)55-51-50(48)57-58-59(51)53(44-28-13-4-14-29-44,45-30-15-5-16-31-45)46-32-17-6-18-33-46/h1-37H,(H,55,56)/b47-34+.

What are the key properties of 3-[(E)-3-oxo-1-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-1-enyl]benzonitrile?

3-[(E)-3-oxo-1-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-1-enyl]benzonitrile has a molecular weight of 774.93 g/mol, XLogP of 10.57, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-3-oxo-1-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-1-enyl]benzonitrile is sourced from PubChem (CID 130450639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).