7-bromo-3,14,38-triaza-26-boraundecacyclo[24.12.1.114,21.127,31.02,11.05,10.013,39.015,20.032,37.025,41.038,40]hentetraconta-1,3,5(10),6,8,11,13(39),15,17,19,21,23,25(41),27(40),28,30,32,34,36-nonadecaene

C37H19BBrN3 — CID 169283777

About 7-bromo-3,14,38-triaza-26-boraundecacyclo[24.12.1.114,21.127,31.02,11.05,10.013,39.015,20.032,37.025,41.038,40]hentetraconta-1,3,5(10),6,8,11,13(39),15,17,19,21,23,25(41),27(40),28,30,32,34,36-nonadecaene

7-bromo-3,14,38-triaza-26-boraundecacyclo[24.12.1.114,21.127,31.02,11.05,10.013,39.015,20.032,37.025,41.038,40]hentetraconta-1,3,5(10),6,8,11,13(39),15,17,19,21,23,25(41),27(40),28,30,32,34,36-nonadecaene (PubChem CID 169283777) has the molecular formula C37H19BBrN3 and a molecular weight of 596.30 g/mol. Its IUPAC name is 7-bromo-3,14,38-triaza-26-boraundecacyclo[24.12.1.114,21.127,31.02,11.05,10.013,39.015,20.032,37.025,41.038,40]hentetraconta-1,3,5(10),6,8,11,13(39),15,17,19,21,23,25(41),27(40),28,30,32,34,36-nonadecaene.

Molecular Properties

• Compound Name: 7-bromo-3,14,38-triaza-26-boraundecacyclo[24.12.1.114,21.127,31.02,11.05,10.013,39.015,20.032,37.025,41.038,40]hentetraconta-1,3,5(10),6,8,11,13(39),15,17,19,21,23,25(41),27(40),28,30,32,34,36-nonadecaene
• PubChem CID: 169283777
• Molecular Formula: C37H19BBrN3
• Molecular Weight: 596.30 g/mol
• Exact Mass: 595.09
• IUPAC Name: 7-bromo-3,14,38-triaza-26-boraundecacyclo[24.12.1.114,21.127,31.02,11.05,10.013,39.015,20.032,37.025,41.038,40]hentetraconta-1,3,5(10),6,8,11,13(39),15,17,19,21,23,25(41),27(40),28,30,32,34,36-nonadecaene
• SMILES: Brc1ccc2c(cnc3c4c5c(cc32)-n2c3ccccc3c3cccc(c32)B5c2cccc3c5ccccc5n-4c23)c1
• InChI: InChI=1S/C37H19BBrN3/c39-21-15-16-22-20(17-21)19-40-34-27(22)18-32-33-37(34)42-31-14-4-2-8-24(31)26-10-6-12-29(36(26)42)38(33)28-11-5-9-25-23-7-1-3-13-30(23)41(32)35(25)28/h1-19H
• InChIKey: UFVDBHXAIUAIQB-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.30
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,14,38-triaza-26-boraundecacyclo[24.12.1.114,21.127,31.02,11.05,10.013,39.015,20.032,37.025,41.038,40]hentetraconta-1,3,5(10),6,8,11,13(39),15,17,19,21,23,25(41),27(40),28,30,32,34,36-nonadecaene?

The IUPAC name of 7-bromo-3,14,38-triaza-26-boraundecacyclo[24.12.1.114,21.127,31.02,11.05,10.013,39.015,20.032,37.025,41.038,40]hentetraconta-1,3,5(10),6,8,11,13(39),15,17,19,21,23,25(41),27(40),28,30,32,34,36-nonadecaene (CID 169283777) is 7-bromo-3,14,38-triaza-26-boraundecacyclo[24.12.1.114,21.127,31.02,11.05,10.013,39.015,20.032,37.025,41.038,40]hentetraconta-1,3,5(10),6,8,11,13(39),15,17,19,21,23,25(41),27(40),28,30,32,34,36-nonadecaene.

What is the SMILES notation for 7-bromo-3,14,38-triaza-26-boraundecacyclo[24.12.1.114,21.127,31.02,11.05,10.013,39.015,20.032,37.025,41.038,40]hentetraconta-1,3,5(10),6,8,11,13(39),15,17,19,21,23,25(41),27(40),28,30,32,34,36-nonadecaene?

The canonical SMILES for 7-bromo-3,14,38-triaza-26-boraundecacyclo[24.12.1.114,21.127,31.02,11.05,10.013,39.015,20.032,37.025,41.038,40]hentetraconta-1,3,5(10),6,8,11,13(39),15,17,19,21,23,25(41),27(40),28,30,32,34,36-nonadecaene is Brc1ccc2c(cnc3c4c5c(cc32)-n2c3ccccc3c3cccc(c32)B5c2cccc3c5ccccc5n-4c23)c1.

What is the InChIKey of 7-bromo-3,14,38-triaza-26-boraundecacyclo[24.12.1.114,21.127,31.02,11.05,10.013,39.015,20.032,37.025,41.038,40]hentetraconta-1,3,5(10),6,8,11,13(39),15,17,19,21,23,25(41),27(40),28,30,32,34,36-nonadecaene?

The InChIKey is UFVDBHXAIUAIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H19BBrN3/c39-21-15-16-22-20(17-21)19-40-34-27(22)18-32-33-37(34)42-31-14-4-2-8-24(31)26-10-6-12-29(36(26)42)38(33)28-11-5-9-25-23-7-1-3-13-30(23)41(32)35(25)28/h1-19H.

What are the key properties of 7-bromo-3,14,38-triaza-26-boraundecacyclo[24.12.1.114,21.127,31.02,11.05,10.013,39.015,20.032,37.025,41.038,40]hentetraconta-1,3,5(10),6,8,11,13(39),15,17,19,21,23,25(41),27(40),28,30,32,34,36-nonadecaene?

7-bromo-3,14,38-triaza-26-boraundecacyclo[24.12.1.114,21.127,31.02,11.05,10.013,39.015,20.032,37.025,41.038,40]hentetraconta-1,3,5(10),6,8,11,13(39),15,17,19,21,23,25(41),27(40),28,30,32,34,36-nonadecaene has a molecular weight of 596.30 g/mol, XLogP of 7.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-3,14,38-triaza-26-boraundecacyclo[24.12.1.114,21.127,31.02,11.05,10.013,39.015,20.032,37.025,41.038,40]hentetraconta-1,3,5(10),6,8,11,13(39),15,17,19,21,23,25(41),27(40),28,30,32,34,36-nonadecaene is sourced from PubChem (CID 169283777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).