4,18-bis(3-tert-butylphenyl)-11-carbazol-9-yl-8-(3,5-ditert-butylphenyl)-14-[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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

C83H84BN3 — CID 171425766

About 4,18-bis(3-tert-butylphenyl)-11-carbazol-9-yl-8-(3,5-ditert-butylphenyl)-14-[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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

4,18-bis(3-tert-butylphenyl)-11-carbazol-9-yl-8-(3,5-ditert-butylphenyl)-14-[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 171425766) has the molecular formula C83H84BN3 and a molecular weight of 1134.42 g/mol. Its IUPAC name is 4,18-bis(3-tert-butylphenyl)-11-carbazol-9-yl-8-(3,5-ditert-butylphenyl)-14-[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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: 4,18-bis(3-tert-butylphenyl)-11-carbazol-9-yl-8-(3,5-ditert-butylphenyl)-14-[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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: 171425766
• Molecular Formula: C83H84BN3
• Molecular Weight: 1134.42 g/mol
• Exact Mass: 1133.68
• IUPAC Name: 4,18-bis(3-tert-butylphenyl)-11-carbazol-9-yl-8-(3,5-ditert-butylphenyl)-14-[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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: CC(C)(C)c1cccc(-c2ccc3c(c2)B2c4cc(-c5cccc(C(C)(C)C)c5)ccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-n5c6ccccc6c6ccccc65)cc(c42)N3c2ccc(-c3ccc4c(c3)C(C)(C)CC4(C)C)cc2)c1
• InChI: InChI=1S/C83H84BN3/c1-78(2,3)58-25-21-23-53(41-58)56-34-39-73-69(44-56)84-70-45-57(54-24-22-26-59(42-54)79(4,5)6)35-40-74(70)87(63-47-60(80(7,8)9)46-61(48-63)81(10,11)12)76-50-64(86-71-29-19-17-27-65(71)66-28-18-20-30-72(66)86)49-75(77(76)84)85(73)62-36-31-52(32-37-62)55-33-38-67-68(43-55)83(15,16)51-82(67,13)14/h17-50H,51H2,1-16H3
• InChIKey: DOPXTOCQJJMJFX-UHFFFAOYSA-N
• XLogP: 21.02
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1134.42
LogP ≤ 5	21.02
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 4,18-bis(3-tert-butylphenyl)-11-carbazol-9-yl-8-(3,5-ditert-butylphenyl)-14-[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 4,18-bis(3-tert-butylphenyl)-11-carbazol-9-yl-8-(3,5-ditert-butylphenyl)-14-[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 171425766) is 4,18-bis(3-tert-butylphenyl)-11-carbazol-9-yl-8-(3,5-ditert-butylphenyl)-14-[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 4,18-bis(3-tert-butylphenyl)-11-carbazol-9-yl-8-(3,5-ditert-butylphenyl)-14-[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 4,18-bis(3-tert-butylphenyl)-11-carbazol-9-yl-8-(3,5-ditert-butylphenyl)-14-[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 CC(C)(C)c1cccc(-c2ccc3c(c2)B2c4cc(-c5cccc(C(C)(C)C)c5)ccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-n5c6ccccc6c6ccccc65)cc(c42)N3c2ccc(-c3ccc4c(c3)C(C)(C)CC4(C)C)cc2)c1.

What is the InChIKey of 4,18-bis(3-tert-butylphenyl)-11-carbazol-9-yl-8-(3,5-ditert-butylphenyl)-14-[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 DOPXTOCQJJMJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H84BN3/c1-78(2,3)58-25-21-23-53(41-58)56-34-39-73-69(44-56)84-70-45-57(54-24-22-26-59(42-54)79(4,5)6)35-40-74(70)87(63-47-60(80(7,8)9)46-61(48-63)81(10,11)12)76-50-64(86-71-29-19-17-27-65(71)66-28-18-20-30-72(66)86)49-75(77(76)84)85(73)62-36-31-52(32-37-62)55-33-38-67-68(43-55)83(15,16)51-82(67,13)14/h17-50H,51H2,1-16H3.

What are the key properties of 4,18-bis(3-tert-butylphenyl)-11-carbazol-9-yl-8-(3,5-ditert-butylphenyl)-14-[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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?

4,18-bis(3-tert-butylphenyl)-11-carbazol-9-yl-8-(3,5-ditert-butylphenyl)-14-[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 1134.42 g/mol, XLogP of 21.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-bis(3-tert-butylphenyl)-11-carbazol-9-yl-8-(3,5-ditert-butylphenyl)-14-[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 171425766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).