12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

C84H75BN4 — CID 170670200

About 12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (PubChem CID 170670200) 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[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-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[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
• PubChem CID: 170670200
• 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[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
• SMILES: CC(C)(C)c1cc(N2c3cc(-c4ccc5c(c4)c4ccc6c7ccccc7n(-c7ccccc7)c6c4n5-c4ccccc4)cc4c3B(c3ccc5ccccc5c32)c2ccc3ccccc3c2N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C84H75BN4/c1-81(2,3)56-46-57(82(4,5)6)49-62(48-56)88-74-44-55(54-37-42-73-69(43-54)68-39-38-67-66-33-23-24-34-72(66)86(60-27-15-13-16-28-60)79(67)80(68)87(73)61-29-17-14-18-30-61)45-75-76(74)85(70-40-35-52-25-19-21-31-64(52)77(70)88)71-41-36-53-26-20-22-32-65(53)78(71)89(75)63-50-58(83(7,8)9)47-59(51-63)84(10,11)12/h13-51H,1-12H3
• InChIKey: IVBFUASAQWIOSF-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[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-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[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (CID 170670200) is 12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-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[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-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[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is CC(C)(C)c1cc(N2c3cc(-c4ccc5c(c4)c4ccc6c7ccccc7n(-c7ccccc7)c6c4n5-c4ccccc4)cc4c3B(c3ccc5ccccc5c32)c2ccc3ccccc3c2N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)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[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The InChIKey is IVBFUASAQWIOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H75BN4/c1-81(2,3)56-46-57(82(4,5)6)49-62(48-56)88-74-44-55(54-37-42-73-69(43-54)68-39-38-67-66-33-23-24-34-72(66)86(60-27-15-13-16-28-60)79(67)80(68)87(73)61-29-17-14-18-30-61)45-75-76(74)85(70-40-35-52-25-19-21-31-64(52)77(70)88)71-41-36-53-26-20-22-32-65(53)78(71)89(75)63-50-58(83(7,8)9)47-59(51-63)84(10,11)12/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[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

12,18-bis(3,5-ditert-butylphenyl)-15-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-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[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 170670200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).