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

C106H107BN4 — CID 177074798

About 11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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-8,14-bis[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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 177074798) has the molecular formula C106H107BN4 and a molecular weight of 1447.86 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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-8,14-bis[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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: 177074798
• Molecular Formula: C106H107BN4
• Molecular Weight: 1447.86 g/mol
• Exact Mass: 1446.86
• IUPAC Name: 11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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)c1ccc(-c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4-c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C106H107BN4/c1-100(2,3)72-44-38-66(39-45-72)81-50-42-68(70-54-74(102(7,8)9)60-75(55-70)103(10,11)12)58-93(81)110-95-64-79(108-89-34-26-22-30-83(89)84-31-23-27-35-90(84)108)48-52-87(95)107-88-53-49-80(109-91-36-28-24-32-85(91)86-33-25-29-37-92(86)109)65-96(88)111(98-63-78(106(19,20)21)62-97(110)99(98)107)94-59-69(43-51-82(94)67-40-46-73(47-41-67)101(4,5)6)71-56-76(104(13,14)15)61-77(57-71)105(16,17)18/h22-65H,1-21H3
• InChIKey: ABUOGIRINBQBLP-UHFFFAOYSA-N
• XLogP: 27.71
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1447.86
LogP ≤ 5	27.71
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 11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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-8,14-bis[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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 177074798) is 11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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-8,14-bis[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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-8,14-bis[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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)c1ccc(-c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4-c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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 ABUOGIRINBQBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H107BN4/c1-100(2,3)72-44-38-66(39-45-72)81-50-42-68(70-54-74(102(7,8)9)60-75(55-70)103(10,11)12)58-93(81)110-95-64-79(108-89-34-26-22-30-83(89)84-31-23-27-35-90(84)108)48-52-87(95)107-88-53-49-80(109-91-36-28-24-32-85(91)86-33-25-29-37-92(86)109)65-96(88)111(98-63-78(106(19,20)21)62-97(110)99(98)107)94-59-69(43-51-82(94)67-40-46-73(47-41-67)101(4,5)6)71-56-76(104(13,14)15)61-77(57-71)105(16,17)18/h22-65H,1-21H3.

What are the key properties of 11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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-8,14-bis[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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 1447.86 g/mol, XLogP of 27.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-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 177074798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).