(Z)-3-iodo-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol

C46H36IN5O — CID 130431183

About (Z)-3-iodo-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol

(Z)-3-iodo-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol (PubChem CID 130431183) has the molecular formula C46H36IN5O and a molecular weight of 801.73 g/mol. Its IUPAC name is (Z)-3-iodo-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol.

Molecular Properties

• Compound Name: (Z)-3-iodo-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol
• PubChem CID: 130431183
• Molecular Formula: C46H36IN5O
• Molecular Weight: 801.73 g/mol
• Exact Mass: 801.20
• IUPAC Name: (Z)-3-iodo-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol
• SMILES: OC/C=C(\I)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C46H36IN5O/c47-41(31-32-53)40-33-42(49-45(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36)48-44-43(40)50-51-52(44)46(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-31,33,53H,32H2,(H,48,49)/b41-31-
• InChIKey: GNDNTBUAKCVMRJ-WMKNYXQDSA-N
• XLogP: 9.84
• TPSA: 75.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.73
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-iodo-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol?

The IUPAC name of (Z)-3-iodo-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol (CID 130431183) is (Z)-3-iodo-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol.

What is the SMILES notation for (Z)-3-iodo-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol?

The canonical SMILES for (Z)-3-iodo-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol is OC/C=C(\I)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (Z)-3-iodo-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol?

The InChIKey is GNDNTBUAKCVMRJ-WMKNYXQDSA-N. The full InChI is InChI=1S/C46H36IN5O/c47-41(31-32-53)40-33-42(49-45(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36)48-44-43(40)50-51-52(44)46(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-31,33,53H,32H2,(H,48,49)/b41-31-.

What are the key properties of (Z)-3-iodo-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol?

(Z)-3-iodo-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol has a molecular weight of 801.73 g/mol, XLogP of 9.84, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-iodo-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol is sourced from PubChem (CID 130431183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).