8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-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

C97H105BN4 — CID 177103180

About 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-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-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-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 177103180) has the molecular formula C97H105BN4 and a molecular weight of 1349.82 g/mol. Its IUPAC name is 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-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-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-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: 177103180
• Molecular Formula: C97H105BN4
• Molecular Weight: 1349.82 g/mol
• Exact Mass: 1348.92
• IUPAC Name: 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-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(C([2H])([2H])C(C)(C)C)ccc1n2-c1ccc2c(c1)N(c1ccc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc(CC(C)(C)C)cc3c1B2c1ccc(-n2c4ccc(C([2H])([2H])C(C)(C)C)cc4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1ccc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C97H105BN4/c1-91(2,3)58-61-36-44-84-76(48-61)72-32-22-24-34-80(72)99(84)70-40-42-78-86(56-70)101(82-46-38-68(96(16,17)18)54-74(82)64-28-26-30-66(52-64)94(10,11)12)88-50-63(60-93(7,8)9)51-89-90(88)98(78)79-43-41-71(100-81-35-25-23-33-73(81)77-49-62(37-45-85(77)100)59-92(4,5)6)57-87(79)102(89)83-47-39-69(97(19,20)21)55-75(83)65-29-27-31-67(53-65)95(13,14)15/h22-57H,58-60H2,1-21H3/i22D,23D,24D,25D,32D,33D,34D,35D,58D2,59D2
• InChIKey: RNWBZXDDCGGVCT-ZLIZMOPTSA-N
• XLogP: 25.25
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1349.82
LogP ≤ 5	25.25
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-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-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-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-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 177103180) is 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-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-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-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-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-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(C([2H])([2H])C(C)(C)C)ccc1n2-c1ccc2c(c1)N(c1ccc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc(CC(C)(C)C)cc3c1B2c1ccc(-n2c4ccc(C([2H])([2H])C(C)(C)C)cc4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1ccc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1.

What is the InChIKey of 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-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 RNWBZXDDCGGVCT-ZLIZMOPTSA-N. The full InChI is InChI=1S/C97H105BN4/c1-91(2,3)58-61-36-44-84-76(48-61)72-32-22-24-34-80(72)99(84)70-40-42-78-86(56-70)101(82-46-38-68(96(16,17)18)54-74(82)64-28-26-30-66(52-64)94(10,11)12)88-50-63(60-93(7,8)9)51-89-90(88)98(78)79-43-41-71(100-81-35-25-23-33-73(81)77-49-62(37-45-85(77)100)59-92(4,5)6)57-87(79)102(89)83-47-39-69(97(19,20)21)55-75(83)65-29-27-31-67(53-65)95(13,14)15/h22-57H,58-60H2,1-21H3/i22D,23D,24D,25D,32D,33D,34D,35D,58D2,59D2.

What are the key properties of 8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-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-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-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 1349.82 g/mol, XLogP of 25.25, 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-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-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 177103180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).