1,15,29-triaza-2,16,30-triboradecacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-3,5,7,9,11,13,17,19,21,23,25,27,31,33,35,37,39,41-octadecaene

C36H24B3N3 — CID 102458944

About 1,15,29-triaza-2,16,30-triboradecacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-3,5,7,9,11,13,17,19,21,23,25,27,31,33,35,37,39,41-octadecaene

1,15,29-triaza-2,16,30-triboradecacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-3,5,7,9,11,13,17,19,21,23,25,27,31,33,35,37,39,41-octadecaene (PubChem CID 102458944) has the molecular formula C36H24B3N3 and a molecular weight of 531.05 g/mol. Its IUPAC name is 1,15,29-triaza-2,16,30-triboradecacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-3,5,7,9,11,13,17,19,21,23,25,27,31,33,35,37,39,41-octadecaene.

Molecular Properties

• Compound Name: 1,15,29-triaza-2,16,30-triboradecacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-3,5,7,9,11,13,17,19,21,23,25,27,31,33,35,37,39,41-octadecaene
• PubChem CID: 102458944
• Molecular Formula: C36H24B3N3
• Molecular Weight: 531.05 g/mol
• Exact Mass: 531.22
• IUPAC Name: 1,15,29-triaza-2,16,30-triboradecacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-3,5,7,9,11,13,17,19,21,23,25,27,31,33,35,37,39,41-octadecaene
• SMILES: c1ccc2c(c1)B1N(B3c4ccccc4-c4ccccc4N3B3c4ccccc4-c4ccccc4N13)c1ccccc1-2
• InChI: InChI=1S/C36H24B3N3/c1-7-19-31-25(13-1)28-16-4-10-22-34(28)40-37(31)41-35-23-11-5-17-29(35)26-14-3-9-21-33(26)39(41)42-36-24-12-6-18-30(36)27-15-2-8-20-32(27)38(40)42/h1-24H
• InChIKey: AWEYJFCJBWRCAK-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.05
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,15,29-triaza-2,16,30-triboradecacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-3,5,7,9,11,13,17,19,21,23,25,27,31,33,35,37,39,41-octadecaene?

The IUPAC name of 1,15,29-triaza-2,16,30-triboradecacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-3,5,7,9,11,13,17,19,21,23,25,27,31,33,35,37,39,41-octadecaene (CID 102458944) is 1,15,29-triaza-2,16,30-triboradecacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-3,5,7,9,11,13,17,19,21,23,25,27,31,33,35,37,39,41-octadecaene.

What is the SMILES notation for 1,15,29-triaza-2,16,30-triboradecacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-3,5,7,9,11,13,17,19,21,23,25,27,31,33,35,37,39,41-octadecaene?

The canonical SMILES for 1,15,29-triaza-2,16,30-triboradecacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-3,5,7,9,11,13,17,19,21,23,25,27,31,33,35,37,39,41-octadecaene is c1ccc2c(c1)B1N(B3c4ccccc4-c4ccccc4N3B3c4ccccc4-c4ccccc4N13)c1ccccc1-2.

What is the InChIKey of 1,15,29-triaza-2,16,30-triboradecacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-3,5,7,9,11,13,17,19,21,23,25,27,31,33,35,37,39,41-octadecaene?

The InChIKey is AWEYJFCJBWRCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24B3N3/c1-7-19-31-25(13-1)28-16-4-10-22-34(28)40-37(31)41-35-23-11-5-17-29(35)26-14-3-9-21-33(26)39(41)42-36-24-12-6-18-30(36)27-15-2-8-20-32(27)38(40)42/h1-24H.

What are the key properties of 1,15,29-triaza-2,16,30-triboradecacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-3,5,7,9,11,13,17,19,21,23,25,27,31,33,35,37,39,41-octadecaene?

1,15,29-triaza-2,16,30-triboradecacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-3,5,7,9,11,13,17,19,21,23,25,27,31,33,35,37,39,41-octadecaene has a molecular weight of 531.05 g/mol, XLogP of 5.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,15,29-triaza-2,16,30-triboradecacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-3,5,7,9,11,13,17,19,21,23,25,27,31,33,35,37,39,41-octadecaene is sourced from PubChem (CID 102458944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).