5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-17-(3-phenylcarbazol-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

C96H94BN5 — CID 170669459

About 5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-17-(3-phenylcarbazol-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

5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-17-(3-phenylcarbazol-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 170669459) has the molecular formula C96H94BN5 and a molecular weight of 1328.65 g/mol. Its IUPAC name is 5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-17-(3-phenylcarbazol-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: 5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-17-(3-phenylcarbazol-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: 170669459
• Molecular Formula: C96H94BN5
• Molecular Weight: 1328.65 g/mol
• Exact Mass: 1327.76
• IUPAC Name: 5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-17-(3-phenylcarbazol-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(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc2c43)cc(C(C)(C)C)c1
• InChI: InChI=1S/C96H94BN5/c1-91(2,3)61-37-44-84-76(53-61)77-54-62(92(4,5)6)38-45-85(77)100(84)71-57-88-90-89(58-71)102(70-51-65(95(13,14)15)48-66(52-70)96(16,17)18)87-56-68(99-82-35-27-24-32-74(82)75-46-60(36-43-83(75)99)59-28-20-19-21-29-59)40-42-79(87)97(90)78-41-39-67(98-80-33-25-22-30-72(80)73-31-23-26-34-81(73)98)55-86(78)101(88)69-49-63(93(7,8)9)47-64(50-69)94(10,11)12/h19-58H,1-18H3
• InChIKey: BJSBWPJQOWIHKD-UHFFFAOYSA-N
• XLogP: 24.51
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1328.65
LogP ≤ 5	24.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-17-(3-phenylcarbazol-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 5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-17-(3-phenylcarbazol-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 170669459) is 5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-17-(3-phenylcarbazol-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 5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-17-(3-phenylcarbazol-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 5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-17-(3-phenylcarbazol-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(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-17-(3-phenylcarbazol-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 BJSBWPJQOWIHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H94BN5/c1-91(2,3)61-37-44-84-76(53-61)77-54-62(92(4,5)6)38-45-85(77)100(84)71-57-88-90-89(58-71)102(70-51-65(95(13,14)15)48-66(52-70)96(16,17)18)87-56-68(99-82-35-27-24-32-74(82)75-46-60(36-43-83(75)99)59-28-20-19-21-29-59)40-42-79(87)97(90)78-41-39-67(98-80-33-25-22-30-72(80)73-31-23-26-34-81(73)98)55-86(78)101(88)69-49-63(93(7,8)9)47-64(50-69)94(10,11)12/h19-58H,1-18H3.

What are the key properties of 5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-17-(3-phenylcarbazol-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?

5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-17-(3-phenylcarbazol-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 1328.65 g/mol, XLogP of 24.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-carbazol-9-yl-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-17-(3-phenylcarbazol-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 170669459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).