8,14-bis(4-tert-butyl-2-phenylphenyl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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

C89H89BN4 — CID 177103306

About 8,14-bis(4-tert-butyl-2-phenylphenyl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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

8,14-bis(4-tert-butyl-2-phenylphenyl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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 177103306) has the molecular formula C89H89BN4 and a molecular weight of 1235.59 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2-phenylphenyl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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: 8,14-bis(4-tert-butyl-2-phenylphenyl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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: 177103306
• Molecular Formula: C89H89BN4
• Molecular Weight: 1235.59 g/mol
• Exact Mass: 1234.78
• IUPAC Name: 8,14-bis(4-tert-butyl-2-phenylphenyl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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: [2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(CC(C)(C)C)ccc1n2-c1ccc2c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(C([2H])([2H])C(C)(C)C)cc3c1B2c1ccc(-n2c4ccc(CC(C)(C)C)cc4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1ccc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C89H89BN4/c1-85(2,3)54-57-34-42-78-70(46-57)66-30-22-24-32-74(66)91(78)64-38-40-72-80(52-64)93(76-44-36-62(88(10,11)12)50-68(76)60-26-18-16-19-27-60)82-48-59(56-87(7,8)9)49-83-84(82)90(72)73-41-39-65(92-75-33-25-23-31-67(75)71-47-58(35-43-79(71)92)55-86(4,5)6)53-81(73)94(83)77-45-37-63(89(13,14)15)51-69(77)61-28-20-17-21-29-61/h16-53H,54-56H2,1-15H3/i22D,23D,24D,25D,30D,31D,32D,33D,56D2
• InChIKey: WIDWOFBVVCHMRI-HZJYZLNLSA-N
• XLogP: 22.66
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1235.59
LogP ≤ 5	22.66
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 8,14-bis(4-tert-butyl-2-phenylphenyl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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 8,14-bis(4-tert-butyl-2-phenylphenyl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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 177103306) is 8,14-bis(4-tert-butyl-2-phenylphenyl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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 8,14-bis(4-tert-butyl-2-phenylphenyl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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 8,14-bis(4-tert-butyl-2-phenylphenyl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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 [2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(CC(C)(C)C)ccc1n2-c1ccc2c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(C([2H])([2H])C(C)(C)C)cc3c1B2c1ccc(-n2c4ccc(CC(C)(C)C)cc4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1ccc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 8,14-bis(4-tert-butyl-2-phenylphenyl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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 WIDWOFBVVCHMRI-HZJYZLNLSA-N. The full InChI is InChI=1S/C89H89BN4/c1-85(2,3)54-57-34-42-78-70(46-57)66-30-22-24-32-74(66)91(78)64-38-40-72-80(52-64)93(76-44-36-62(88(10,11)12)50-68(76)60-26-18-16-19-27-60)82-48-59(56-87(7,8)9)49-83-84(82)90(72)73-41-39-65(92-75-33-25-23-31-67(75)71-47-58(35-43-79(71)92)55-86(4,5)6)53-81(73)94(83)77-45-37-63(89(13,14)15)51-69(77)61-28-20-17-21-29-61/h16-53H,54-56H2,1-15H3/i22D,23D,24D,25D,30D,31D,32D,33D,56D2.

What are the key properties of 8,14-bis(4-tert-butyl-2-phenylphenyl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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?

8,14-bis(4-tert-butyl-2-phenylphenyl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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 1235.59 g/mol, XLogP of 22.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butyl-2-phenylphenyl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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 177103306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).