8-[2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene

C124H135BN4 — CID 172504007

About 8-[2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene

8-[2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene (PubChem CID 172504007) has the molecular formula C124H135BN4 and a molecular weight of 1700.33 g/mol. Its IUPAC name is 8-[2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8-[2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene
• PubChem CID: 172504007
• Molecular Formula: C124H135BN4
• Molecular Weight: 1700.33 g/mol
• Exact Mass: 1699.13
• IUPAC Name: 8-[2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccc(C(C)(C)C)cc3)cccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1c(-c2ccc(C(C)(C)C)cc2)cccc1-c1ccc(C(C)(C)C)cc1C(C)(C)C
• InChI: InChI=1S/C124H135BN4/c1-115(2,3)81-50-45-76(46-51-81)92-39-35-41-94(80-65-88(122(22,23)24)69-89(66-80)123(25,26)27)113(92)129-109-73-90(126-104-43-33-31-37-96(104)97-38-32-34-44-105(97)126)57-60-103(109)125-102-59-49-78(79-63-86(120(16,17)18)68-87(64-79)121(19,20)21)67-108(102)128(110-74-91(75-111(129)112(110)125)127-106-61-55-83(117(7,8)9)70-99(106)100-71-84(118(10,11)12)56-62-107(100)127)114-93(77-47-52-82(53-48-77)116(4,5)6)40-36-42-98(114)95-58-54-85(119(13,14)15)72-101(95)124(28,29)30/h31-75H,1-30H3/i31D,32D,33D,34D,37D,38D,43D,44D
• InChIKey: ANXJOXMMWALMLS-FGZJJDDESA-N
• XLogP: 33.27
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1700.33
LogP ≤ 5	33.27
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-[2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 8-[2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene (CID 172504007) is 8-[2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 8-[2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 8-[2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccc(C(C)(C)C)cc3)cccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1c(-c2ccc(C(C)(C)C)cc2)cccc1-c1ccc(C(C)(C)C)cc1C(C)(C)C.

What is the InChIKey of 8-[2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene?

The InChIKey is ANXJOXMMWALMLS-FGZJJDDESA-N. The full InChI is InChI=1S/C124H135BN4/c1-115(2,3)81-50-45-76(46-51-81)92-39-35-41-94(80-65-88(122(22,23)24)69-89(66-80)123(25,26)27)113(92)129-109-73-90(126-104-43-33-31-37-96(104)97-38-32-34-44-105(97)126)57-60-103(109)125-102-59-49-78(79-63-86(120(16,17)18)68-87(64-79)121(19,20)21)67-108(102)128(110-74-91(75-111(129)112(110)125)127-106-61-55-83(117(7,8)9)70-99(106)100-71-84(118(10,11)12)56-62-107(100)127)114-93(77-47-52-82(53-48-77)116(4,5)6)40-36-42-98(114)95-58-54-85(119(13,14)15)72-101(95)124(28,29)30/h31-75H,1-30H3/i31D,32D,33D,34D,37D,38D,43D,44D.

What are the key properties of 8-[2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene?

8-[2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene has a molecular weight of 1700.33 g/mol, XLogP of 33.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 172504007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).