4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

C78H88BN3 — CID 166497426

About 4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (PubChem CID 166497426) has the molecular formula C78H88BN3 and a molecular weight of 1078.39 g/mol. Its IUPAC name is 4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

Molecular Properties

• Compound Name: 4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
• PubChem CID: 166497426
• Molecular Formula: C78H88BN3
• Molecular Weight: 1078.39 g/mol
• Exact Mass: 1077.71
• IUPAC Name: 4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc4c(cc3N(c3ccc5c(c3)C(C)(C)CC5(C)C)c3cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccccc1)C(C)(C)CC4(C)C
• InChI: InChI=1S/C78H88BN3/c1-71(2,3)48-26-32-63(54(36-48)47-24-22-21-23-25-47)82-66-35-29-51(74(10,11)12)39-61(66)79-62-43-59-60(78(19,20)46-77(59,17)18)44-67(62)80(52-30-31-57-58(40-52)76(15,16)45-75(57,13)14)68-41-53(42-69(82)70(68)79)81-64-33-27-49(72(4,5)6)37-55(64)56-38-50(73(7,8)9)28-34-65(56)81/h21-44H,45-46H2,1-20H3
• InChIKey: GWMRGFUDEGLDOS-UHFFFAOYSA-N
• XLogP: 19.64
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.39
LogP ≤ 5	19.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The IUPAC name of 4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (CID 166497426) is 4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

What is the SMILES notation for 4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The canonical SMILES for 4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is CC(C)(C)c1ccc2c(c1)B1c3cc4c(cc3N(c3ccc5c(c3)C(C)(C)CC5(C)C)c3cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccccc1)C(C)(C)CC4(C)C.

What is the InChIKey of 4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The InChIKey is GWMRGFUDEGLDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H88BN3/c1-71(2,3)48-26-32-63(54(36-48)47-24-22-21-23-25-47)82-66-35-29-51(74(10,11)12)39-61(66)79-62-43-59-60(78(19,20)46-77(59,17)18)44-67(62)80(52-30-31-57-58(40-52)76(15,16)45-75(57,13)14)68-41-53(42-69(82)70(68)79)81-64-33-27-49(72(4,5)6)37-55(64)56-38-50(73(7,8)9)28-34-65(56)81/h21-44H,45-46H2,1-20H3.

What are the key properties of 4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene has a molecular weight of 1078.39 g/mol, XLogP of 19.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is sourced from PubChem (CID 166497426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).