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

C128H123BN4O2 — CID 171596145

About 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 171596145) has the molecular formula C128H123BN4O2 and a molecular weight of 1760.23 g/mol. Its IUPAC name is 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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: 171596145
• Molecular Formula: C128H123BN4O2
• Molecular Weight: 1760.23 g/mol
• Exact Mass: 1758.97
• IUPAC Name: 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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)(C)c1cc(-c2cc3c4c(c2)N(c2c(-c5cccc6oc7ccccc7c56)cc(C(C)(C)C)cc2-c2cccc5oc6ccccc6c25)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)cc(C(C)(C)C)c1
• InChI: InChI=1S/C128H123BN4O2/c1-121(2,3)80-49-57-104-96(66-80)97-67-81(122(4,5)6)50-58-105(97)130(104)88-53-55-102-108(74-88)132(119-94(76-37-27-25-28-38-76)70-86(127(19,20)21)71-95(119)77-39-29-26-30-40-77)110-63-79(78-61-84(125(13,14)15)65-85(62-78)126(16,17)18)64-111-118(110)129(102)103-56-54-89(131-106-59-51-82(123(7,8)9)68-98(106)99-69-83(124(10,11)12)52-60-107(99)131)75-109(103)133(111)120-100(90-43-35-47-114-116(90)92-41-31-33-45-112(92)134-114)72-87(128(22,23)24)73-101(120)91-44-36-48-115-117(91)93-42-32-34-46-113(93)135-115/h25-75H,1-24H3
• InChIKey: BKBIEAURJUCMDF-UHFFFAOYSA-N
• XLogP: 34.48
• TPSA: 42.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1760.23
LogP ≤ 5	34.48
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-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 171596145) is 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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)(C)c1cc(-c2cc3c4c(c2)N(c2c(-c5cccc6oc7ccccc7c56)cc(C(C)(C)C)cc2-c2cccc5oc6ccccc6c25)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)cc(C(C)(C)C)c1.

What is the InChIKey of 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 BKBIEAURJUCMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C128H123BN4O2/c1-121(2,3)80-49-57-104-96(66-80)97-67-81(122(4,5)6)50-58-105(97)130(104)88-53-55-102-108(74-88)132(119-94(76-37-27-25-28-38-76)70-86(127(19,20)21)71-95(119)77-39-29-26-30-40-77)110-63-79(78-61-84(125(13,14)15)65-85(62-78)126(16,17)18)64-111-118(110)129(102)103-56-54-89(131-106-59-51-82(123(7,8)9)68-98(106)99-69-83(124(10,11)12)52-60-107(99)131)75-109(103)133(111)120-100(90-43-35-47-114-116(90)92-41-31-33-45-112(92)134-114)72-87(128(22,23)24)73-101(120)91-44-36-48-115-117(91)93-42-32-34-46-113(93)135-115/h25-75H,1-24H3.

What are the key properties of 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 1760.23 g/mol, XLogP of 34.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 171596145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).