8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C94H83BN4 — CID 169042890

About 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 169042890) has the molecular formula C94H83BN4 and a molecular weight of 1279.54 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 169042890
• Molecular Formula: C94H83BN4
• Molecular Weight: 1279.54 g/mol
• Exact Mass: 1278.67
• IUPAC Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cccc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C94H83BN4/c1-91(2,3)64-44-50-82-76(52-64)77-53-65(92(4,5)6)45-51-83(77)97(82)69-47-49-79-87(59-69)99(90-74(62-34-21-15-22-35-62)56-67(94(10,11)12)57-75(90)63-36-23-16-24-37-63)85-43-29-42-84-88(85)95(79)78-48-46-68(96-80-40-27-25-38-70(80)71-39-26-28-41-81(71)96)58-86(78)98(84)89-72(60-30-17-13-18-31-60)54-66(93(7,8)9)55-73(89)61-32-19-14-20-33-61/h13-59H,1-12H3
• InChIKey: CQXYBBAZKZEADD-UHFFFAOYSA-N
• XLogP: 23.82
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1279.54
LogP ≤ 5	23.82
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-2,6-diphenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 169042890) is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cccc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is CQXYBBAZKZEADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H83BN4/c1-91(2,3)64-44-50-82-76(52-64)77-53-65(92(4,5)6)45-51-83(77)97(82)69-47-49-79-87(59-69)99(90-74(62-34-21-15-22-35-62)56-67(94(10,11)12)57-75(90)63-36-23-16-24-37-63)85-43-29-42-84-88(85)95(79)78-48-46-68(96-80-40-27-25-38-70(80)71-39-26-28-41-81(71)96)58-86(78)98(84)89-72(60-30-17-13-18-31-60)54-66(93(7,8)9)55-73(89)61-32-19-14-20-33-61/h13-59H,1-12H3.

What are the key properties of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1279.54 g/mol, XLogP of 23.82, 8 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-2,6-diphenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 169042890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).