8-(4-tert-butyl-2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-9-yl)-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

C130H119BN4OS — CID 171596271

About 8-(4-tert-butyl-2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-9-yl)-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-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-9-yl)-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 171596271) has the molecular formula C130H119BN4OS and a molecular weight of 1796.29 g/mol. Its IUPAC name is 8-(4-tert-butyl-2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-9-yl)-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-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-9-yl)-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: 171596271
• Molecular Formula: C130H119BN4OS
• Molecular Weight: 1796.29 g/mol
• Exact Mass: 1794.92
• IUPAC Name: 8-(4-tert-butyl-2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-9-yl)-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: CC(C)(C)c1cc(-c2ccccc2)cc(-c2ccc3c(c2)B2c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc(c42)N3c2c(-c3cccc4oc5ccccc5c34)cc(C(C)(C)C)cc2-c2cccc3sc4ccccc4c23)c1
• InChI: InChI=1S/C130H119BN4OS/c1-124(2,3)84-52-59-107-99(67-84)100-68-85(125(4,5)6)53-60-108(100)132(107)91-56-57-105-112(75-91)135(122-97(79-39-27-23-28-40-79)71-89(129(16,17)18)72-98(122)80-41-29-24-30-42-80)114-77-92(133-109-61-54-86(126(7,8)9)69-101(109)102-70-87(127(10,11)12)55-62-110(102)133)76-113-121(114)131(105)106-66-81(83-63-82(78-37-25-22-26-38-78)64-88(65-83)128(13,14)15)51-58-111(106)134(113)123-103(93-45-35-48-116-119(93)95-43-31-33-47-115(95)136-116)73-90(130(19,20)21)74-104(123)94-46-36-50-118-120(94)96-44-32-34-49-117(96)137-118/h22-77H,1-21H3
• InChIKey: CNADKRYPOYDCKW-UHFFFAOYSA-N
• XLogP: 35.32
• TPSA: 29.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1796.29
LogP ≤ 5	35.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-9-yl)-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-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-9-yl)-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 171596271) is 8-(4-tert-butyl-2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-9-yl)-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-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-9-yl)-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-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-9-yl)-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 CC(C)(C)c1cc(-c2ccccc2)cc(-c2ccc3c(c2)B2c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc(c42)N3c2c(-c3cccc4oc5ccccc5c34)cc(C(C)(C)C)cc2-c2cccc3sc4ccccc4c23)c1.

What is the InChIKey of 8-(4-tert-butyl-2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-9-yl)-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 CNADKRYPOYDCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C130H119BN4OS/c1-124(2,3)84-52-59-107-99(67-84)100-68-85(125(4,5)6)53-60-108(100)132(107)91-56-57-105-112(75-91)135(122-97(79-39-27-23-28-40-79)71-89(129(16,17)18)72-98(122)80-41-29-24-30-42-80)114-77-92(133-109-61-54-86(126(7,8)9)69-101(109)102-70-87(127(10,11)12)55-62-110(102)133)76-113-121(114)131(105)106-66-81(83-63-82(78-37-25-22-26-38-78)64-88(65-83)128(13,14)15)51-58-111(106)134(113)123-103(93-45-35-48-116-119(93)95-43-31-33-47-115(95)136-116)73-90(130(19,20)21)74-104(123)94-46-36-50-118-120(94)96-44-32-34-49-117(96)137-118/h22-77H,1-21H3.

What are the key properties of 8-(4-tert-butyl-2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-9-yl)-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-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-9-yl)-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 1796.29 g/mol, XLogP of 35.32, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butyl-2-dibenzofuran-1-yl-6-dibenzothiophen-1-ylphenyl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-11,17-bis(3,6-ditert-butylcarbazol-9-yl)-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 171596271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).