5,17-dibromo-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C67H61BBr2N2 — CID 177102949

About 5,17-dibromo-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

5,17-dibromo-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 177102949) has the molecular formula C67H61BBr2N2 and a molecular weight of 1064.86 g/mol. Its IUPAC name is 5,17-dibromo-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5,17-dibromo-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 177102949
• Molecular Formula: C67H61BBr2N2
• Molecular Weight: 1064.86 g/mol
• Exact Mass: 1062.33
• IUPAC Name: 5,17-dibromo-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)Cc1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(Br)ccc1B3c1ccc(Br)cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C67H61BBr2N2/c1-65(2,3)42-43-34-60-62-61(35-43)72(64-54(46-26-18-12-19-27-46)38-49(67(7,8)9)39-55(64)47-28-20-13-21-29-47)59-41-51(70)31-33-57(59)68(62)56-32-30-50(69)40-58(56)71(60)63-52(44-22-14-10-15-23-44)36-48(66(4,5)6)37-53(63)45-24-16-11-17-25-45/h10-41H,42H2,1-9H3
• InChIKey: NKMUTVLMROCGSD-UHFFFAOYSA-N
• XLogP: 18.15
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.86
LogP ≤ 5	18.15
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 5,17-dibromo-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 5,17-dibromo-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 177102949) is 5,17-dibromo-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 5,17-dibromo-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 5,17-dibromo-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)Cc1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(Br)ccc1B3c1ccc(Br)cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 5,17-dibromo-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is NKMUTVLMROCGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H61BBr2N2/c1-65(2,3)42-43-34-60-62-61(35-43)72(64-54(46-26-18-12-19-27-46)38-49(67(7,8)9)39-55(64)47-28-20-13-21-29-47)59-41-51(70)31-33-57(59)68(62)56-32-30-50(69)40-58(56)71(60)63-52(44-22-14-10-15-23-44)36-48(66(4,5)6)37-53(63)45-24-16-11-17-25-45/h10-41H,42H2,1-9H3.

What are the key properties of 5,17-dibromo-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

5,17-dibromo-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1064.86 g/mol, XLogP of 18.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-dibromo-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 177102949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).