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

C52H47N5O — CID 130451137

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

3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol (PubChem CID 130451137) has the molecular formula C52H47N5O and a molecular weight of 757.98 g/mol. Its IUPAC name is 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol.

Molecular Properties

• Compound Name: 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol
• PubChem CID: 130451137
• Molecular Formula: C52H47N5O
• Molecular Weight: 757.98 g/mol
• Exact Mass: 757.38
• IUPAC Name: 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol
• SMILES: Nc1c(C(CCO)c2ccccc2)cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1N(N)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C52H47N5O/c53-49-47(46(36-37-58)39-22-8-1-9-23-39)38-48(56-51(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)55-50(49)57(54)52(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,38,46,58H,36-37,53-54H2,(H,55,56)
• InChIKey: LAMFMKWYJSKVQW-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 100.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.98
LogP ≤ 5	10.25
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 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol?

The IUPAC name of 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol (CID 130451137) is 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol.

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

The canonical SMILES for 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol is Nc1c(C(CCO)c2ccccc2)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]-3-phenylpropan-1-ol?

The InChIKey is LAMFMKWYJSKVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H47N5O/c53-49-47(46(36-37-58)39-22-8-1-9-23-39)38-48(56-51(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)55-50(49)57(54)52(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,38,46,58H,36-37,53-54H2,(H,55,56).

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

3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol has a molecular weight of 757.98 g/mol, XLogP of 10.25, 14 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]-3-phenylpropan-1-ol is sourced from PubChem (CID 130451137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).