6,16-bis[2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-11-(3-tert-butylcarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C98H72BF20N3 — CID 174119483

About 6,16-bis[2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-11-(3-tert-butylcarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

6,16-bis[2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-11-(3-tert-butylcarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 174119483) has the molecular formula C98H72BF20N3 and a molecular weight of 1682.45 g/mol. Its IUPAC name is 6,16-bis[2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-11-(3-tert-butylcarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 6,16-bis[2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-11-(3-tert-butylcarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 174119483
• Molecular Formula: C98H72BF20N3
• Molecular Weight: 1682.45 g/mol
• Exact Mass: 1681.55
• IUPAC Name: 6,16-bis[2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-11-(3-tert-butylcarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C)(C)c1cc(-c2cc3c(c(-c4c(-c5c(F)c(F)c(F)c(F)c5F)cccc4-c4c(F)c(F)c(F)c(F)c4F)c2)Nc2cc(-n4c5ccccc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3c(-c5c(F)c(F)c(F)c(F)c5F)cccc3-c3c(F)c(F)c(F)c(F)c3F)c2N4)cc(C(C)(C)C)c1
• InChI: InChI=1S/C98H72BF20N3/c1-94(2,3)45-26-27-64-56(38-45)51-20-16-17-25-63(51)122(64)50-39-61-71-62(40-50)121-93-58(66-54(69-76(104)84(112)90(118)85(113)77(69)105)23-19-24-55(66)70-78(106)86(114)91(119)87(115)79(70)107)33-44(42-30-48(97(10,11)12)37-49(31-42)98(13,14)15)35-60(93)99(71)59-34-43(41-28-46(95(4,5)6)36-47(29-41)96(7,8)9)32-57(92(59)120-61)65-52(67-72(100)80(108)88(116)81(109)73(67)101)21-18-22-53(65)68-74(102)82(110)89(117)83(111)75(68)103/h16-40,120-121H,1-15H3
• InChIKey: LFQZMHYYRJOFPG-UHFFFAOYSA-N
• XLogP: 28.02
• TPSA: 28.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1682.45
LogP ≤ 5	28.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,16-bis[2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-11-(3-tert-butylcarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 6,16-bis[2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-11-(3-tert-butylcarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 174119483) is 6,16-bis[2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-11-(3-tert-butylcarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 6,16-bis[2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-11-(3-tert-butylcarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 6,16-bis[2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-11-(3-tert-butylcarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1cc(-c2cc3c(c(-c4c(-c5c(F)c(F)c(F)c(F)c5F)cccc4-c4c(F)c(F)c(F)c(F)c4F)c2)Nc2cc(-n4c5ccccc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3c(-c5c(F)c(F)c(F)c(F)c5F)cccc3-c3c(F)c(F)c(F)c(F)c3F)c2N4)cc(C(C)(C)C)c1.

What is the InChIKey of 6,16-bis[2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-11-(3-tert-butylcarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is LFQZMHYYRJOFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H72BF20N3/c1-94(2,3)45-26-27-64-56(38-45)51-20-16-17-25-63(51)122(64)50-39-61-71-62(40-50)121-93-58(66-54(69-76(104)84(112)90(118)85(113)77(69)105)23-19-24-55(66)70-78(106)86(114)91(119)87(115)79(70)107)33-44(42-30-48(97(10,11)12)37-49(31-42)98(13,14)15)35-60(93)99(71)59-34-43(41-28-46(95(4,5)6)36-47(29-41)96(7,8)9)32-57(92(59)120-61)65-52(67-72(100)80(108)88(116)81(109)73(67)101)21-18-22-53(65)68-74(102)82(110)89(117)83(111)75(68)103/h16-40,120-121H,1-15H3.

What are the key properties of 6,16-bis[2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-11-(3-tert-butylcarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

6,16-bis[2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-11-(3-tert-butylcarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 1682.45 g/mol, XLogP of 28.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,16-bis[2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-11-(3-tert-butylcarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 174119483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).