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

C104H96BN3 — CID 171730449

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

11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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 171730449) has the molecular formula C104H96BN3 and a molecular weight of 1398.74 g/mol. Its IUPAC name is 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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: 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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: 171730449
• Molecular Formula: C104H96BN3
• Molecular Weight: 1398.74 g/mol
• Exact Mass: 1397.77
• IUPAC Name: 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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(c2ccccc2-c2cc(-c4ccccc4)cc(-c4ccccc4)c2)c2cc(C(C)(C)C)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2ccccc2-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C104H96BN3/c1-100(2,3)79-45-50-93-87(62-79)88-63-80(101(4,5)6)46-51-94(88)106(93)84-47-49-90-96(66-84)108(92-43-31-29-41-86(92)78-56-74(69-36-24-18-25-37-69)53-75(57-78)70-38-26-19-27-39-70)98-65-83(104(13,14)15)64-97-99(98)105(90)89-48-44-71(76-58-81(102(7,8)9)61-82(59-76)103(10,11)12)60-95(89)107(97)91-42-30-28-40-85(91)77-54-72(67-32-20-16-21-33-67)52-73(55-77)68-34-22-17-23-35-68/h16-66H,1-15H3
• InChIKey: PBPUOSCRUVVGMP-UHFFFAOYSA-N
• XLogP: 27.02
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1398.74
LogP ≤ 5	27.02
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 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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 171730449) is 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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(c2ccccc2-c2cc(-c4ccccc4)cc(-c4ccccc4)c2)c2cc(C(C)(C)C)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2ccccc2-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc(C(C)(C)C)c1.

What is the InChIKey of 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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 PBPUOSCRUVVGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H96BN3/c1-100(2,3)79-45-50-93-87(62-79)88-63-80(101(4,5)6)46-51-94(88)106(93)84-47-49-90-96(66-84)108(92-43-31-29-41-86(92)78-56-74(69-36-24-18-25-37-69)53-75(57-78)70-38-26-19-27-39-70)98-65-83(104(13,14)15)64-97-99(98)105(90)89-48-44-71(76-58-81(102(7,8)9)61-82(59-76)103(10,11)12)60-95(89)107(97)91-42-30-28-40-85(91)77-54-72(67-32-20-16-21-33-67)52-73(55-77)68-34-22-17-23-35-68/h16-66H,1-15H3.

What are the key properties of 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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?

11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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 1398.74 g/mol, XLogP of 27.02, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-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 171730449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).