24,29-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13,15,17(37),19(36),20,22,31,33-tetradecaene

C36H29BN2 — CID 166013755

About 24,29-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13,15,17(37),19(36),20,22,31,33-tetradecaene

24,29-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13,15,17(37),19(36),20,22,31,33-tetradecaene (PubChem CID 166013755) has the molecular formula C36H29BN2 and a molecular weight of 500.45 g/mol. Its IUPAC name is 24,29-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13,15,17(37),19(36),20,22,31,33-tetradecaene.

Molecular Properties

• Compound Name: 24,29-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13,15,17(37),19(36),20,22,31,33-tetradecaene
• PubChem CID: 166013755
• Molecular Formula: C36H29BN2
• Molecular Weight: 500.45 g/mol
• Exact Mass: 500.24
• IUPAC Name: 24,29-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13,15,17(37),19(36),20,22,31,33-tetradecaene
• SMILES: CC12CCCCC1(C)N1c3cccc4c3B(c3cccc2c31)c1cccc2c3ccc5ccccc5c3n-4c12
• InChI: InChI=1S/C36H29BN2/c1-35-20-5-6-21-36(35,2)39-30-17-9-16-29-31(30)37(28-15-8-13-26(35)34(28)39)27-14-7-12-24-25-19-18-22-10-3-4-11-23(22)32(25)38(29)33(24)27/h3-4,7-19H,5-6,20-21H2,1-2H3
• InChIKey: QDWSIFHJISPPRW-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24,29-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13,15,17(37),19(36),20,22,31,33-tetradecaene?

The IUPAC name of 24,29-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13,15,17(37),19(36),20,22,31,33-tetradecaene (CID 166013755) is 24,29-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13,15,17(37),19(36),20,22,31,33-tetradecaene.

What is the SMILES notation for 24,29-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13,15,17(37),19(36),20,22,31,33-tetradecaene?

The canonical SMILES for 24,29-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13,15,17(37),19(36),20,22,31,33-tetradecaene is CC12CCCCC1(C)N1c3cccc4c3B(c3cccc2c31)c1cccc2c3ccc5ccccc5c3n-4c12.

What is the InChIKey of 24,29-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13,15,17(37),19(36),20,22,31,33-tetradecaene?

The InChIKey is QDWSIFHJISPPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29BN2/c1-35-20-5-6-21-36(35,2)39-30-17-9-16-29-31(30)37(28-15-8-13-26(35)34(28)39)27-14-7-12-24-25-19-18-22-10-3-4-11-23(22)32(25)38(29)33(24)27/h3-4,7-19H,5-6,20-21H2,1-2H3.

What are the key properties of 24,29-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13,15,17(37),19(36),20,22,31,33-tetradecaene?

24,29-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13,15,17(37),19(36),20,22,31,33-tetradecaene has a molecular weight of 500.45 g/mol, XLogP of 6.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 24,29-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13,15,17(37),19(36),20,22,31,33-tetradecaene is sourced from PubChem (CID 166013755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).