5,23-dibromo-9,19-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene

C36H22BBr2N — CID 123509367

About 5,23-dibromo-9,19-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene

5,23-dibromo-9,19-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene (PubChem CID 123509367) has the molecular formula C36H22BBr2N and a molecular weight of 639.20 g/mol. Its IUPAC name is 5,23-dibromo-9,19-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene.

Molecular Properties

• Compound Name: 5,23-dibromo-9,19-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene
• PubChem CID: 123509367
• Molecular Formula: C36H22BBr2N
• Molecular Weight: 639.20 g/mol
• Exact Mass: 637.02
• IUPAC Name: 5,23-dibromo-9,19-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene
• SMILES: Brc1ccc2c(c1)-c1c(cccc1-c1ccccc1)B1c3cccc(-c4ccccc4)c3-c3cc(Br)ccc3N12
• InChI: InChI=1S/C36H22BBr2N/c38-25-17-19-33-29(21-25)35-27(23-9-3-1-4-10-23)13-7-15-31(35)37-32-16-8-14-28(24-11-5-2-6-12-24)36(32)30-22-26(39)18-20-34(30)40(33)37/h1-22H
• InChIKey: COVGWMOWJJYSIJ-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.20
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,23-dibromo-9,19-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene?

The IUPAC name of 5,23-dibromo-9,19-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene (CID 123509367) is 5,23-dibromo-9,19-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene.

What is the SMILES notation for 5,23-dibromo-9,19-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene?

The canonical SMILES for 5,23-dibromo-9,19-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene is Brc1ccc2c(c1)-c1c(cccc1-c1ccccc1)B1c3cccc(-c4ccccc4)c3-c3cc(Br)ccc3N12.

What is the InChIKey of 5,23-dibromo-9,19-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene?

The InChIKey is COVGWMOWJJYSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22BBr2N/c38-25-17-19-33-29(21-25)35-27(23-9-3-1-4-10-23)13-7-15-31(35)37-32-16-8-14-28(24-11-5-2-6-12-24)36(32)30-22-26(39)18-20-34(30)40(33)37/h1-22H.

What are the key properties of 5,23-dibromo-9,19-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene?

5,23-dibromo-9,19-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene has a molecular weight of 639.20 g/mol, XLogP of 9.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5,23-dibromo-9,19-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15(20),16,18,21(26),22,24-dodecaene is sourced from PubChem (CID 123509367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).