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

C117H102BN3O — CID 176585922

About 8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-14-[6-(9,9-diphenylfluoren-2-yl)dibenzofuran-4-yl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-14-[6-(9,9-diphenylfluoren-2-yl)dibenzofuran-4-yl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 176585922) has the molecular formula C117H102BN3O and a molecular weight of 1584.98 g/mol. Its IUPAC name is 8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-14-[6-(9,9-diphenylfluoren-2-yl)dibenzofuran-4-yl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-14-[6-(9,9-diphenylfluoren-2-yl)dibenzofuran-4-yl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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: 176585922
• Molecular Formula: C117H102BN3O
• Molecular Weight: 1584.98 g/mol
• Exact Mass: 1583.86
• IUPAC Name: 8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-14-[6-(9,9-diphenylfluoren-2-yl)dibenzofuran-4-yl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1cccc4c1oc1c(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)cccc14)c1cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc1B3c1ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C117H102BN3O/c1-112(2,3)82-60-78(61-83(67-82)113(4,5)6)75-55-58-99-104(65-75)120(103-53-35-49-94-93-48-34-47-88(110(93)122-111(94)103)77-54-57-90-89-44-28-31-50-97(89)117(98(90)64-77,80-40-24-18-25-41-80)81-42-26-19-27-43-81)106-71-87(119-101-51-32-29-45-91(101)92-46-30-33-52-102(92)119)72-107-108(106)118(99)100-59-56-76(79-62-84(114(7,8)9)68-85(63-79)115(10,11)12)66-105(100)121(107)109-95(73-36-20-16-21-37-73)69-86(116(13,14)15)70-96(109)74-38-22-17-23-39-74/h16-72H,1-15H3/i29D,30D,32D,33D,45D,46D,51D,52D
• InChIKey: IBBSBGQLNWNTLI-YNTDQDOSSA-N
• XLogP: 29.95
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1584.98
LogP ≤ 5	29.95
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-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-14-[6-(9,9-diphenylfluoren-2-yl)dibenzofuran-4-yl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-14-[6-(9,9-diphenylfluoren-2-yl)dibenzofuran-4-yl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 176585922) is 8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-14-[6-(9,9-diphenylfluoren-2-yl)dibenzofuran-4-yl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-14-[6-(9,9-diphenylfluoren-2-yl)dibenzofuran-4-yl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-14-[6-(9,9-diphenylfluoren-2-yl)dibenzofuran-4-yl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1cccc4c1oc1c(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)cccc14)c1cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc1B3c1ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-14-[6-(9,9-diphenylfluoren-2-yl)dibenzofuran-4-yl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 IBBSBGQLNWNTLI-YNTDQDOSSA-N. The full InChI is InChI=1S/C117H102BN3O/c1-112(2,3)82-60-78(61-83(67-82)113(4,5)6)75-55-58-99-104(65-75)120(103-53-35-49-94-93-48-34-47-88(110(93)122-111(94)103)77-54-57-90-89-44-28-31-50-97(89)117(98(90)64-77,80-40-24-18-25-41-80)81-42-26-19-27-43-81)106-71-87(119-101-51-32-29-45-91(101)92-46-30-33-52-102(92)119)72-107-108(106)118(99)100-59-56-76(79-62-84(114(7,8)9)68-85(63-79)115(10,11)12)66-105(100)121(107)109-95(73-36-20-16-21-37-73)69-86(116(13,14)15)70-96(109)74-38-22-17-23-39-74/h16-72H,1-15H3/i29D,30D,32D,33D,45D,46D,51D,52D.

What are the key properties of 8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-14-[6-(9,9-diphenylfluoren-2-yl)dibenzofuran-4-yl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-14-[6-(9,9-diphenylfluoren-2-yl)dibenzofuran-4-yl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 1584.98 g/mol, XLogP of 29.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,5-ditert-butylphenyl)-14-[6-(9,9-diphenylfluoren-2-yl)dibenzofuran-4-yl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 176585922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).