8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-[9-(2-tert-butylphenyl)carbazol-4-yl]-5,17-bis(3,5-ditert-butylphenyl)-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

C112H112BN3 — CID 172526606

About 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-[9-(2-tert-butylphenyl)carbazol-4-yl]-5,17-bis(3,5-ditert-butylphenyl)-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-2,6-diphenylphenyl)-11-[9-(2-tert-butylphenyl)carbazol-4-yl]-5,17-bis(3,5-ditert-butylphenyl)-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 172526606) has the molecular formula C112H112BN3 and a molecular weight of 1510.96 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-[9-(2-tert-butylphenyl)carbazol-4-yl]-5,17-bis(3,5-ditert-butylphenyl)-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-2,6-diphenylphenyl)-11-[9-(2-tert-butylphenyl)carbazol-4-yl]-5,17-bis(3,5-ditert-butylphenyl)-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: 172526606
• Molecular Formula: C112H112BN3
• Molecular Weight: 1510.96 g/mol
• Exact Mass: 1509.89
• IUPAC Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-[9-(2-tert-butylphenyl)carbazol-4-yl]-5,17-bis(3,5-ditert-butylphenyl)-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)c1cc(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c4cccc5c4c4ccccc4n5-c4ccccc4C(C)(C)C)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C112H112BN3/c1-106(2,3)80-57-77(58-81(65-80)107(4,5)6)75-53-55-93-98(61-75)115(104-88(71-39-26-22-27-40-71)67-84(110(13,14)15)68-89(104)72-41-28-23-29-42-72)100-63-79(86-48-38-52-97-102(86)87-47-34-36-50-95(87)114(97)96-51-37-35-49-92(96)112(19,20)21)64-101-103(100)113(93)94-56-54-76(78-59-82(108(7,8)9)66-83(60-78)109(10,11)12)62-99(94)116(101)105-90(73-43-30-24-31-44-73)69-85(111(16,17)18)70-91(105)74-45-32-25-33-46-74/h22-70H,1-21H3
• InChIKey: SGVOTWKZVZXJMD-UHFFFAOYSA-N
• XLogP: 29.62
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1510.96
LogP ≤ 5	29.62
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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-[9-(2-tert-butylphenyl)carbazol-4-yl]-5,17-bis(3,5-ditert-butylphenyl)-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-2,6-diphenylphenyl)-11-[9-(2-tert-butylphenyl)carbazol-4-yl]-5,17-bis(3,5-ditert-butylphenyl)-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 172526606) is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-[9-(2-tert-butylphenyl)carbazol-4-yl]-5,17-bis(3,5-ditert-butylphenyl)-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-2,6-diphenylphenyl)-11-[9-(2-tert-butylphenyl)carbazol-4-yl]-5,17-bis(3,5-ditert-butylphenyl)-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-2,6-diphenylphenyl)-11-[9-(2-tert-butylphenyl)carbazol-4-yl]-5,17-bis(3,5-ditert-butylphenyl)-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)c1cc(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c4cccc5c4c4ccccc4n5-c4ccccc4C(C)(C)C)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1.

What is the InChIKey of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-[9-(2-tert-butylphenyl)carbazol-4-yl]-5,17-bis(3,5-ditert-butylphenyl)-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 SGVOTWKZVZXJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H112BN3/c1-106(2,3)80-57-77(58-81(65-80)107(4,5)6)75-53-55-93-98(61-75)115(104-88(71-39-26-22-27-40-71)67-84(110(13,14)15)68-89(104)72-41-28-23-29-42-72)100-63-79(86-48-38-52-97-102(86)87-47-34-36-50-95(87)114(97)96-51-37-35-49-92(96)112(19,20)21)64-101-103(100)113(93)94-56-54-76(78-59-82(108(7,8)9)66-83(60-78)109(10,11)12)62-99(94)116(101)105-90(73-43-30-24-31-44-73)69-85(111(16,17)18)70-91(105)74-45-32-25-33-46-74/h22-70H,1-21H3.

What are the key properties of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-[9-(2-tert-butylphenyl)carbazol-4-yl]-5,17-bis(3,5-ditert-butylphenyl)-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-2,6-diphenylphenyl)-11-[9-(2-tert-butylphenyl)carbazol-4-yl]-5,17-bis(3,5-ditert-butylphenyl)-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 1510.96 g/mol, XLogP of 29.62, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-[9-(2-tert-butylphenyl)carbazol-4-yl]-5,17-bis(3,5-ditert-butylphenyl)-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 172526606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).