1-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propan-1-ol

C52H43N5O — CID 130431992

About 1-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propan-1-ol

1-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propan-1-ol (PubChem CID 130431992) has the molecular formula C52H43N5O and a molecular weight of 753.95 g/mol. Its IUPAC name is 1-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propan-1-ol.

Molecular Properties

• Compound Name: 1-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propan-1-ol
• PubChem CID: 130431992
• Molecular Formula: C52H43N5O
• Molecular Weight: 753.95 g/mol
• Exact Mass: 753.35
• IUPAC Name: 1-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propan-1-ol
• SMILES: OC(CCc1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C52H43N5O/c58-47(39-22-8-1-9-23-39)37-36-40-38-48(54-51(41-24-10-2-11-25-41,42-26-12-3-13-27-42)43-28-14-4-15-29-43)53-50-49(40)55-56-57(50)52(44-30-16-5-17-31-44,45-32-18-6-19-33-45)46-34-20-7-21-35-46/h1-35,38,47,58H,36-37H2,(H,53,54)
• InChIKey: KCUUIAQCMIUFIF-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 75.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.95
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propan-1-ol?

The IUPAC name of 1-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propan-1-ol (CID 130431992) is 1-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propan-1-ol.

What is the SMILES notation for 1-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propan-1-ol?

The canonical SMILES for 1-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propan-1-ol is OC(CCc1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.

What is the InChIKey of 1-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propan-1-ol?

The InChIKey is KCUUIAQCMIUFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43N5O/c58-47(39-22-8-1-9-23-39)37-36-40-38-48(54-51(41-24-10-2-11-25-41,42-26-12-3-13-27-42)43-28-14-4-15-29-43)53-50-49(40)55-56-57(50)52(44-30-16-5-17-31-44,45-32-18-6-19-33-45)46-34-20-7-21-35-46/h1-35,38,47,58H,36-37H2,(H,53,54).

What are the key properties of 1-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propan-1-ol?

1-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propan-1-ol has a molecular weight of 753.95 g/mol, XLogP of 10.74, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propan-1-ol is sourced from PubChem (CID 130431992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).