8-[4-tert-butyl-2,6-bis(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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

C126H112BN3S2 — CID 171596263

About 8-[4-tert-butyl-2,6-bis(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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

8-[4-tert-butyl-2,6-bis(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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 171596263) has the molecular formula C126H112BN3S2 and a molecular weight of 1751.30 g/mol. Its IUPAC name is 8-[4-tert-butyl-2,6-bis(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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: 8-[4-tert-butyl-2,6-bis(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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: 171596263
• Molecular Formula: C126H112BN3S2
• Molecular Weight: 1751.30 g/mol
• Exact Mass: 1749.89
• IUPAC Name: 8-[4-tert-butyl-2,6-bis(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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: [2H]c1c([2H])c([2H])c2c(sc3cccc(-c4cc(C(C)(C)C)cc(-c5cccc6sc7c([2H])c([2H])c([2H])c([2H])c7c56)c4N4c5ccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)cc5B5c6ccc(-n7c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)ccc87)cc6N(c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc4c65)c32)c1[2H]
• InChI: InChI=1S/C126H112BN3S2/c1-121(2,3)87-54-59-106-100(70-87)101-71-88(122(4,5)6)55-60-107(101)128(106)93-56-57-104-109(76-93)130(119-98(79-41-27-21-28-42-79)72-91(125(13,14)15)73-99(119)80-43-29-22-30-44-80)111-68-86(85-64-89(123(7,8)9)69-90(65-85)124(10,11)12)67-110-118(111)127(104)105-66-81(84-62-82(77-37-23-19-24-38-77)61-83(63-84)78-39-25-20-26-40-78)53-58-108(105)129(110)120-102(94-47-35-51-114-116(94)96-45-31-33-49-112(96)131-114)74-92(126(16,17)18)75-103(120)95-48-36-52-115-117(95)97-46-32-34-50-113(97)132-115/h19-76H,1-18H3/i31D,32D,33D,34D,45D,46D,49D,50D
• InChIKey: MGMOXYBEWRDVHN-MMUQHRIJSA-N
• XLogP: 34.72
• TPSA: 11.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1751.30
LogP ≤ 5	34.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-tert-butyl-2,6-bis(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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 8-[4-tert-butyl-2,6-bis(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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 171596263) is 8-[4-tert-butyl-2,6-bis(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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 8-[4-tert-butyl-2,6-bis(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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 8-[4-tert-butyl-2,6-bis(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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 [2H]c1c([2H])c([2H])c2c(sc3cccc(-c4cc(C(C)(C)C)cc(-c5cccc6sc7c([2H])c([2H])c([2H])c([2H])c7c56)c4N4c5ccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)cc5B5c6ccc(-n7c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)ccc87)cc6N(c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc4c65)c32)c1[2H].

What is the InChIKey of 8-[4-tert-butyl-2,6-bis(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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 MGMOXYBEWRDVHN-MMUQHRIJSA-N. The full InChI is InChI=1S/C126H112BN3S2/c1-121(2,3)87-54-59-106-100(70-87)101-71-88(122(4,5)6)55-60-107(101)128(106)93-56-57-104-109(76-93)130(119-98(79-41-27-21-28-42-79)72-91(125(13,14)15)73-99(119)80-43-29-22-30-44-80)111-68-86(85-64-89(123(7,8)9)69-90(65-85)124(10,11)12)67-110-118(111)127(104)105-66-81(84-62-82(77-37-23-19-24-38-77)61-83(63-84)78-39-25-20-26-40-78)53-58-108(105)129(110)120-102(94-47-35-51-114-116(94)96-45-31-33-49-112(96)131-114)74-92(126(16,17)18)75-103(120)95-48-36-52-115-117(95)97-46-32-34-50-113(97)132-115/h19-76H,1-18H3/i31D,32D,33D,34D,45D,46D,49D,50D.

What are the key properties of 8-[4-tert-butyl-2,6-bis(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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?

8-[4-tert-butyl-2,6-bis(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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 1751.30 g/mol, XLogP of 34.72, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-tert-butyl-2,6-bis(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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 171596263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).