3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]prop-2-yn-1-ol

C46H39N5O — CID 130435797

About 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]prop-2-yn-1-ol

3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]prop-2-yn-1-ol (PubChem CID 130435797) has the molecular formula C46H39N5O and a molecular weight of 677.85 g/mol. Its IUPAC name is 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]prop-2-yn-1-ol.

Molecular Properties

• Compound Name: 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]prop-2-yn-1-ol
• PubChem CID: 130435797
• Molecular Formula: C46H39N5O
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.32
• IUPAC Name: 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]prop-2-yn-1-ol
• SMILES: Nc1c(C#CCO)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1N(N)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C46H39N5O/c47-43-35(20-19-33-52)34-42(50-45(36-21-7-1-8-22-36,37-23-9-2-10-24-37)38-25-11-3-12-26-38)49-44(43)51(48)46(39-27-13-4-14-28-39,40-29-15-5-16-30-40)41-31-17-6-18-32-41/h1-18,21-32,34,52H,33,47-48H2,(H,49,50)
• InChIKey: KCDPEFUHBPRRKV-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 100.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]prop-2-yn-1-ol?

The IUPAC name of 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]prop-2-yn-1-ol (CID 130435797) is 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]prop-2-yn-1-ol.

What is the SMILES notation for 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]prop-2-yn-1-ol?

The canonical SMILES for 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]prop-2-yn-1-ol is Nc1c(C#CCO)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1N(N)C(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]prop-2-yn-1-ol?

The InChIKey is KCDPEFUHBPRRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39N5O/c47-43-35(20-19-33-52)34-42(50-45(36-21-7-1-8-22-36,37-23-9-2-10-24-37)38-25-11-3-12-26-38)49-44(43)51(48)46(39-27-13-4-14-28-39,40-29-15-5-16-30-40)41-31-17-6-18-32-41/h1-18,21-32,34,52H,33,47-48H2,(H,49,50).

What are the key properties of 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]prop-2-yn-1-ol?

3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]prop-2-yn-1-ol has a molecular weight of 677.85 g/mol, XLogP of 8.08, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]prop-2-yn-1-ol is sourced from PubChem (CID 130435797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).