8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-cyclohexyl-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

C100H93BN4 — CID 171434259

About 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-cyclohexyl-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[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-cyclohexyl-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 171434259) has the molecular formula C100H93BN4 and a molecular weight of 1361.68 g/mol. Its IUPAC name is 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-cyclohexyl-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[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-cyclohexyl-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: 171434259
• Molecular Formula: C100H93BN4
• Molecular Weight: 1361.68 g/mol
• Exact Mass: 1360.75
• IUPAC Name: 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-cyclohexyl-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)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5ccc(C(C)(C)C)cc5)cccc4-c4ccc(C(C)(C)C)cc4)c4cc(C5CCCCC5)cc2c43)cc1
• InChI: InChI=1S/C100H93BN4/c1-97(2,3)70-48-40-65(41-49-70)76-32-24-33-77(66-42-50-71(51-43-66)98(4,5)6)95(76)104-90-62-74(102-86-36-20-16-28-80(86)81-29-17-21-37-87(81)102)56-58-84(90)101-85-59-57-75(103-88-38-22-18-30-82(88)83-31-19-23-39-89(83)103)63-91(85)105(93-61-69(60-92(104)94(93)101)64-26-14-13-15-27-64)96-78(67-44-52-72(53-45-67)99(7,8)9)34-25-35-79(96)68-46-54-73(55-47-68)100(10,11)12/h16-25,28-64H,13-15,26-27H2,1-12H3
• InChIKey: ZDZSNXFOOVKYDF-UHFFFAOYSA-N
• XLogP: 25.87
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1361.68
LogP ≤ 5	25.87
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[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-cyclohexyl-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[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-cyclohexyl-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 171434259) is 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-cyclohexyl-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[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-cyclohexyl-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[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-cyclohexyl-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)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5ccc(C(C)(C)C)cc5)cccc4-c4ccc(C(C)(C)C)cc4)c4cc(C5CCCCC5)cc2c43)cc1.

What is the InChIKey of 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-cyclohexyl-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 ZDZSNXFOOVKYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H93BN4/c1-97(2,3)70-48-40-65(41-49-70)76-32-24-33-77(66-42-50-71(51-43-66)98(4,5)6)95(76)104-90-62-74(102-86-36-20-16-28-80(86)81-29-17-21-37-87(81)102)56-58-84(90)101-85-59-57-75(103-88-38-22-18-30-82(88)83-31-19-23-39-89(83)103)63-91(85)105(93-61-69(60-92(104)94(93)101)64-26-14-13-15-27-64)96-78(67-44-52-72(53-45-67)99(7,8)9)34-25-35-79(96)68-46-54-73(55-47-68)100(10,11)12/h16-25,28-64H,13-15,26-27H2,1-12H3.

What are the key properties of 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-cyclohexyl-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[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-cyclohexyl-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 1361.68 g/mol, XLogP of 25.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-cyclohexyl-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 171434259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).