5,20-dibutyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3,7,9,11,13,22,24,27-nonaene

C36H44N2 — CID 123486950

About 5,20-dibutyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3,7,9,11,13,22,24,27-nonaene

5,20-dibutyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3,7,9,11,13,22,24,27-nonaene (PubChem CID 123486950) has the molecular formula C36H44N2 and a molecular weight of 504.76 g/mol. Its IUPAC name is 5,20-dibutyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3,7,9,11,13,22,24,27-nonaene.

Molecular Properties

• Compound Name: 5,20-dibutyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3,7,9,11,13,22,24,27-nonaene
• PubChem CID: 123486950
• Molecular Formula: C36H44N2
• Molecular Weight: 504.76 g/mol
• Exact Mass: 504.35
• IUPAC Name: 5,20-dibutyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3,7,9,11,13,22,24,27-nonaene
• SMILES: CCCCN1C2=C3CC4=C(CC3CC=C2C=C2C=CC=CC21)C1C(=CC2C=CC=CC2N1CCCC)CC4
• InChI: InChI=1S/C36H44N2/c1-3-5-19-37-33-13-9-7-11-27(33)21-29-17-15-25-24-32-26(23-31(25)35(29)37)16-18-30-22-28-12-8-10-14-34(28)38(36(30)32)20-6-4-2/h7-14,17,21-22,25,28,33-34,36H,3-6,15-16,18-20,23-24H2,1-2H3
• InChIKey: JVTMEZOQUVZFLT-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.76
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,20-dibutyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3,7,9,11,13,22,24,27-nonaene?

The IUPAC name of 5,20-dibutyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3,7,9,11,13,22,24,27-nonaene (CID 123486950) is 5,20-dibutyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3,7,9,11,13,22,24,27-nonaene.

What is the SMILES notation for 5,20-dibutyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3,7,9,11,13,22,24,27-nonaene?

The canonical SMILES for 5,20-dibutyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3,7,9,11,13,22,24,27-nonaene is CCCCN1C2=C3CC4=C(CC3CC=C2C=C2C=CC=CC21)C1C(=CC2C=CC=CC2N1CCCC)CC4.

What is the InChIKey of 5,20-dibutyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3,7,9,11,13,22,24,27-nonaene?

The InChIKey is JVTMEZOQUVZFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2/c1-3-5-19-37-33-13-9-7-11-27(33)21-29-17-15-25-24-32-26(23-31(25)35(29)37)16-18-30-22-28-12-8-10-14-34(28)38(36(30)32)20-6-4-2/h7-14,17,21-22,25,28,33-34,36H,3-6,15-16,18-20,23-24H2,1-2H3.

What are the key properties of 5,20-dibutyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3,7,9,11,13,22,24,27-nonaene?

5,20-dibutyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3,7,9,11,13,22,24,27-nonaene has a molecular weight of 504.76 g/mol, XLogP of 8.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,20-dibutyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3,7,9,11,13,22,24,27-nonaene is sourced from PubChem (CID 123486950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).