5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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

C90H81BN4 — CID 174082873

About 5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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-(3,6-ditert-butylcarbazol-9-yl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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 174082873) has the molecular formula C90H81BN4 and a molecular weight of 1229.48 g/mol. Its IUPAC name is 5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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-(3,6-ditert-butylcarbazol-9-yl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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: 174082873
• Molecular Formula: C90H81BN4
• Molecular Weight: 1229.48 g/mol
• Exact Mass: 1228.66
• IUPAC Name: 5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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: CC1CC2CC(C)N(c3ccc4c(c3)N(c3c(-c5ccccc5)cccc3-c3ccccc3)c3cc(-c5ccccc5)cc5c3B4c3ccc(-n4c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc64)cc3N5c3c(-c4ccccc4)cccc3-c3ccccc3)C(C1)C2
• InChI: InChI=1S/C90H81BN4/c1-58-48-60-50-59(2)92(71(49-58)51-60)69-42-44-78-82(56-69)94(87-72(62-28-16-10-17-29-62)36-24-37-73(87)63-30-18-11-19-31-63)84-52-66(61-26-14-9-15-27-61)53-85-86(84)91(78)79-45-43-70(93-80-46-40-67(89(3,4)5)54-76(80)77-55-68(90(6,7)8)41-47-81(77)93)57-83(79)95(85)88-74(64-32-20-12-21-33-64)38-25-39-75(88)65-34-22-13-23-35-65/h9-47,52-60,71H,48-51H2,1-8H3
• InChIKey: FGEMOBFICMVIHV-UHFFFAOYSA-N
• XLogP: 22.20
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1229.48
LogP ≤ 5	22.20
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 5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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-(3,6-ditert-butylcarbazol-9-yl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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 174082873) is 5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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-(3,6-ditert-butylcarbazol-9-yl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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-(3,6-ditert-butylcarbazol-9-yl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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 CC1CC2CC(C)N(c3ccc4c(c3)N(c3c(-c5ccccc5)cccc3-c3ccccc3)c3cc(-c5ccccc5)cc5c3B4c3ccc(-n4c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc64)cc3N5c3c(-c4ccccc4)cccc3-c3ccccc3)C(C1)C2.

What is the InChIKey of 5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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 FGEMOBFICMVIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H81BN4/c1-58-48-60-50-59(2)92(71(49-58)51-60)69-42-44-78-82(56-69)94(87-72(62-28-16-10-17-29-62)36-24-37-73(87)63-30-18-11-19-31-63)84-52-66(61-26-14-9-15-27-61)53-85-86(84)91(78)79-45-43-70(93-80-46-40-67(89(3,4)5)54-76(80)77-55-68(90(6,7)8)41-47-81(77)93)57-83(79)95(85)88-74(64-32-20-12-21-33-64)38-25-39-75(88)65-34-22-13-23-35-65/h9-47,52-60,71H,48-51H2,1-8H3.

What are the key properties of 5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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-(3,6-ditert-butylcarbazol-9-yl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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 1229.48 g/mol, XLogP of 22.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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 174082873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).