8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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

C119H117BN4 — CID 177103374

About 8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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

8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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 177103374) has the molecular formula C119H117BN4 and a molecular weight of 1616.10 g/mol. Its IUPAC name is 8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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: 8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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: 177103374
• Molecular Formula: C119H117BN4
• Molecular Weight: 1616.10 g/mol
• Exact Mass: 1614.95
• IUPAC Name: 8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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: [2H]C([2H])(c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)ccc1B3c1ccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc1N2c1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(C)(C)C
• InChI: InChI=1S/C119H117BN4/c1-113(2,3)74-75-58-110-112-111(59-75)124(103-57-47-87(115(7,8)9)71-95(103)85-62-90(118(16,17)18)69-91(63-85)119(19,20)21)109-73-93(122-106-54-44-82(78-38-30-24-31-39-78)66-98(106)99-67-83(45-55-107(99)122)79-40-32-25-33-41-79)49-51-101(109)120(112)100-50-48-92(121-104-52-42-80(76-34-26-22-27-35-76)64-96(104)97-65-81(43-53-105(97)121)77-36-28-23-29-37-77)72-108(100)123(110)102-56-46-86(114(4,5)6)70-94(102)84-60-88(116(10,11)12)68-89(61-84)117(13,14)15/h22-73H,74H2,1-21H3/i74D2
• InChIKey: WUXBYVHIBMUWQM-WSICNMJNSA-N
• XLogP: 31.34
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1616.10
LogP ≤ 5	31.34
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-(3,5-ditert-butylphenyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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 8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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 177103374) is 8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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 8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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 8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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 [2H]C([2H])(c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)ccc1B3c1ccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc1N2c1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(C)(C)C.

What is the InChIKey of 8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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 WUXBYVHIBMUWQM-WSICNMJNSA-N. The full InChI is InChI=1S/C119H117BN4/c1-113(2,3)74-75-58-110-112-111(59-75)124(103-57-47-87(115(7,8)9)71-95(103)85-62-90(118(16,17)18)69-91(63-85)119(19,20)21)109-73-93(122-106-54-44-82(78-38-30-24-31-39-78)66-98(106)99-67-83(45-55-107(99)122)79-40-32-25-33-41-79)49-51-101(109)120(112)100-50-48-92(121-104-52-42-80(76-34-26-22-27-35-76)64-96(104)97-65-81(43-53-105(97)121)77-36-28-23-29-37-77)72-108(100)123(110)102-56-46-86(114(4,5)6)70-94(102)84-60-88(116(10,11)12)68-89(61-84)117(13,14)15/h22-73H,74H2,1-21H3/i74D2.

What are the key properties of 8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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?

8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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 1616.10 g/mol, XLogP of 31.34, 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-(3,5-ditert-butylphenyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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 177103374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).