5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C33H33N5 — CID 169378313

About 5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169378313) has the molecular formula C33H33N5 and a molecular weight of 499.66 g/mol. Its IUPAC name is 5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

• Compound Name: 5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
• PubChem CID: 169378313
• Molecular Formula: C33H33N5
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.27
• IUPAC Name: 5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
• SMILES: NC1=NC2(CCCCC2)N(c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C(N)=N1
• InChI: InChI=1S/C33H33N5/c34-30-36-31(35)38(32(37-30)23-11-4-12-24-32)29-21-19-28(20-22-29)33(25-13-5-1-6-14-25,26-15-7-2-8-16-26)27-17-9-3-10-18-27/h1-3,5-10,13-22H,4,11-12,23-24H2,(H4,34,35,36,37)
• InChIKey: ZQISKLRMNRGXHC-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 80.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The IUPAC name of 5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169378313) is 5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

What is the SMILES notation for 5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The canonical SMILES for 5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C(N)=N1.

What is the InChIKey of 5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The InChIKey is ZQISKLRMNRGXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5/c34-30-36-31(35)38(32(37-30)23-11-4-12-24-32)29-21-19-28(20-22-29)33(25-13-5-1-6-14-25,26-15-7-2-8-16-26)27-17-9-3-10-18-27/h1-3,5-10,13-22H,4,11-12,23-24H2,(H4,34,35,36,37).

What are the key properties of 5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 499.66 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169378313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).