8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[2,4-di(propan-2-yl)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

C114H115BN4 — CID 171611282

About 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[2,4-di(propan-2-yl)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

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[2,4-di(propan-2-yl)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 171611282) has the molecular formula C114H115BN4 and a molecular weight of 1552.01 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[2,4-di(propan-2-yl)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: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[2,4-di(propan-2-yl)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: 171611282
• Molecular Formula: C114H115BN4
• Molecular Weight: 1552.01 g/mol
• Exact Mass: 1550.92
• IUPAC Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[2,4-di(propan-2-yl)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)c1ccc(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc2B4c2ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc2N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c(C(C)C)c1
• InChI: InChI=1S/C114H115BN4/c1-70(2)76-43-50-86(87(57-76)71(3)4)77-58-104-106-105(59-77)119(108-90(74-39-31-25-32-40-74)66-83(114(20,21)22)67-91(108)75-41-33-26-34-42-75)103-69-85(117-100-55-46-80(111(11,12)13)62-94(100)95-63-81(112(14,15)16)47-56-101(95)117)49-52-97(103)115(106)96-51-48-84(116-98-53-44-78(109(5,6)7)60-92(98)93-61-79(110(8,9)10)45-54-99(93)116)68-102(96)118(104)107-88(72-35-27-23-28-36-72)64-82(113(17,18)19)65-89(107)73-37-29-24-30-38-73/h23-71H,1-22H3
• InChIKey: LXEUPJPJLFOJRN-UHFFFAOYSA-N
• XLogP: 30.33
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1552.01
LogP ≤ 5	30.33
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)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[2,4-di(propan-2-yl)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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[2,4-di(propan-2-yl)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 171611282) is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[2,4-di(propan-2-yl)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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[2,4-di(propan-2-yl)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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[2,4-di(propan-2-yl)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)c1ccc(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc2B4c2ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc2N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c(C(C)C)c1.

What is the InChIKey of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[2,4-di(propan-2-yl)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 LXEUPJPJLFOJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H115BN4/c1-70(2)76-43-50-86(87(57-76)71(3)4)77-58-104-106-105(59-77)119(108-90(74-39-31-25-32-40-74)66-83(114(20,21)22)67-91(108)75-41-33-26-34-42-75)103-69-85(117-100-55-46-80(111(11,12)13)62-94(100)95-63-81(112(14,15)16)47-56-101(95)117)49-52-97(103)115(106)96-51-48-84(116-98-53-44-78(109(5,6)7)60-92(98)93-61-79(110(8,9)10)45-54-99(93)116)68-102(96)118(104)107-88(72-35-27-23-28-36-72)64-82(113(17,18)19)65-89(107)73-37-29-24-30-38-73/h23-71H,1-22H3.

What are the key properties of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[2,4-di(propan-2-yl)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?

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[2,4-di(propan-2-yl)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 1552.01 g/mol, XLogP of 30.33, 11 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)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[2,4-di(propan-2-yl)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 171611282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).