12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene

C84H75BN4 — CID 170669850

About 12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene

12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene (PubChem CID 170669850) has the molecular formula C84H75BN4 and a molecular weight of 1151.36 g/mol. Its IUPAC name is 12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
• PubChem CID: 170669850
• Molecular Formula: C84H75BN4
• Molecular Weight: 1151.36 g/mol
• Exact Mass: 1150.61
• IUPAC Name: 12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
• SMILES: CC(C)(C)c1cc(N2c3cc4ccccc4cc3B3c4cc5ccccc5cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5ccc6c(c5)c5ccc7c8ccccc8n(-c8ccccc8)c7c5n6-c5ccccc5)cc2c43)cc(C(C)(C)C)c1
• InChI: InChI=1S/C84H75BN4/c1-81(2,3)58-46-59(82(4,5)6)49-64(48-58)86-74-42-54-27-21-19-25-52(54)40-70(74)85-71-41-53-26-20-22-28-55(53)43-75(71)87(65-50-60(83(7,8)9)47-61(51-65)84(10,11)12)77-45-57(44-76(86)78(77)85)56-35-38-73-69(39-56)68-37-36-67-66-33-23-24-34-72(66)88(62-29-15-13-16-30-62)79(67)80(68)89(73)63-31-17-14-18-32-63/h13-51H,1-12H3
• InChIKey: CXFBIQJSVZVXDC-UHFFFAOYSA-N
• XLogP: 21.13
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.36
LogP ≤ 5	21.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene?

The IUPAC name of 12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene (CID 170669850) is 12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene.

What is the SMILES notation for 12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene?

The canonical SMILES for 12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene is CC(C)(C)c1cc(N2c3cc4ccccc4cc3B3c4cc5ccccc5cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5ccc6c(c5)c5ccc7c8ccccc8n(-c8ccccc8)c7c5n6-c5ccccc5)cc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene?

The InChIKey is CXFBIQJSVZVXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H75BN4/c1-81(2,3)58-46-59(82(4,5)6)49-64(48-58)86-74-42-54-27-21-19-25-52(54)40-70(74)85-71-41-53-26-20-22-28-55(53)43-75(71)87(65-50-60(83(7,8)9)47-61(51-65)84(10,11)12)77-45-57(44-76(86)78(77)85)56-35-38-73-69(39-56)68-37-36-67-66-33-23-24-34-72(66)88(62-29-15-13-16-30-62)79(67)80(68)89(73)63-31-17-14-18-32-63/h13-51H,1-12H3.

What are the key properties of 12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene?

12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene has a molecular weight of 1151.36 g/mol, XLogP of 21.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene is sourced from PubChem (CID 170669850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).