(E)-3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]but-2-en-1-ol

C47H43N5O — CID 130435919

About (E)-3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]but-2-en-1-ol

(E)-3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]but-2-en-1-ol (PubChem CID 130435919) has the molecular formula C47H43N5O and a molecular weight of 693.90 g/mol. Its IUPAC name is (E)-3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]but-2-en-1-ol.

Molecular Properties

• Compound Name: (E)-3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]but-2-en-1-ol
• PubChem CID: 130435919
• Molecular Formula: C47H43N5O
• Molecular Weight: 693.90 g/mol
• Exact Mass: 693.35
• IUPAC Name: (E)-3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]but-2-en-1-ol
• SMILES: C/C(=C\CO)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc(N(N)C(c2ccccc2)(c2ccccc2)c2ccccc2)c1N
• InChI: InChI=1S/C47H43N5O/c1-35(32-33-53)42-34-43(51-46(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38)50-45(44(42)48)52(49)47(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41/h2-32,34,53H,33,48-49H2,1H3,(H,50,51)/b35-32+
• InChIKey: NGAIWXRDBLTZFG-LVYIWIAJSA-N
• XLogP: 9.14
• TPSA: 100.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.90
LogP ≤ 5	9.14
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'}

Frequently Asked Questions

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

The IUPAC name of (E)-3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]but-2-en-1-ol (CID 130435919) is (E)-3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]but-2-en-1-ol.

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

The canonical SMILES for (E)-3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]but-2-en-1-ol is C/C(=C\CO)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc(N(N)C(c2ccccc2)(c2ccccc2)c2ccccc2)c1N.

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

The InChIKey is NGAIWXRDBLTZFG-LVYIWIAJSA-N. The full InChI is InChI=1S/C47H43N5O/c1-35(32-33-53)42-34-43(51-46(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38)50-45(44(42)48)52(49)47(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41/h2-32,34,53H,33,48-49H2,1H3,(H,50,51)/b35-32+.

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

(E)-3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]but-2-en-1-ol has a molecular weight of 693.90 g/mol, XLogP of 9.14, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]but-2-en-1-ol is sourced from PubChem (CID 130435919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).