2-(8,14-diphenyl-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-nonaen-11-yl)-3,5-difluorobenzonitrile;2-(8,14-diphenyl-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-nonaen-11-yl)-3-fluorobenzonitrile;methane;6-(2-methylphenyl)-14-phenyl-11-(2,4,6-trifluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;19-(2-methylphenyl)-24-(2,4,6-trifluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene

C150H99B4F9N10 — CID 165106027

About 2-(8,14-diphenyl-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-nonaen-11-yl)-3,5-difluorobenzonitrile;2-(8,14-diphenyl-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-nonaen-11-yl)-3-fluorobenzonitrile;methane;6-(2-methylphenyl)-14-phenyl-11-(2,4,6-trifluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;19-(2-methylphenyl)-24-(2,4,6-trifluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene

2-(8,14-diphenyl-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-nonaen-11-yl)-3,5-difluorobenzonitrile;2-(8,14-diphenyl-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-nonaen-11-yl)-3-fluorobenzonitrile;methane;6-(2-methylphenyl)-14-phenyl-11-(2,4,6-trifluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;19-(2-methylphenyl)-24-(2,4,6-trifluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene (PubChem CID 165106027) has the molecular formula C150H99B4F9N10 and a molecular weight of 2255.74 g/mol. Its IUPAC name is 2-(8,14-diphenyl-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-nonaen-11-yl)-3,5-difluorobenzonitrile;2-(8,14-diphenyl-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-nonaen-11-yl)-3-fluorobenzonitrile;methane;6-(2-methylphenyl)-14-phenyl-11-(2,4,6-trifluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;19-(2-methylphenyl)-24-(2,4,6-trifluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene.

Molecular Properties

• Compound Name: 2-(8,14-diphenyl-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-nonaen-11-yl)-3,5-difluorobenzonitrile;2-(8,14-diphenyl-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-nonaen-11-yl)-3-fluorobenzonitrile;methane;6-(2-methylphenyl)-14-phenyl-11-(2,4,6-trifluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;19-(2-methylphenyl)-24-(2,4,6-trifluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene
• PubChem CID: 165106027
• Molecular Formula: C150H99B4F9N10
• Molecular Weight: 2255.74 g/mol
• Exact Mass: 2254.83
• IUPAC Name: 2-(8,14-diphenyl-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-nonaen-11-yl)-3,5-difluorobenzonitrile;2-(8,14-diphenyl-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-nonaen-11-yl)-3-fluorobenzonitrile;methane;6-(2-methylphenyl)-14-phenyl-11-(2,4,6-trifluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;19-(2-methylphenyl)-24-(2,4,6-trifluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene
• SMILES: C.C.Cc1ccccc1-c1cccc2c1Nc1cc(-c3c(F)cc(F)cc3F)cc3c1B2c1cccc2c4ccccc4n-3c12.Cc1ccccc1-c1cccc2c1Nc1cc(-c3c(F)cc(F)cc3F)cc3c1B2c1ccccc1N3c1ccccc1.N#Cc1cc(F)cc(F)c1-c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1ccccc1N2c1ccccc1.N#Cc1cccc(F)c1-c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C37H22BF3N2.C37H24BF3N2.C37H22BF2N3.C37H23BFN3.2CH4/c1-20-8-2-3-9-23(20)25-11-6-13-27-36(25)42-31-16-21(34-29(40)18-22(39)19-30(34)41)17-33-35(31)38(27)28-14-7-12-26-24-10-4-5-15-32(24)43(33)37(26)28;1-22-10-5-6-13-26(22)27-14-9-16-29-37(27)42-32-18-23(35-30(40)20-24(39)21-31(35)41)19-34-36(32)38(29)28-15-7-8-17-33(28)43(34)25-11-3-2-4-12-25;39-26-19-25(23-41)36(31(40)22-26)24-20-34-37-35(21-24)43(28-13-5-2-6-14-28)33-18-10-8-16-30(33)38(37)29-15-7-9-17-32(29)42(34)27-11-3-1-4-12-27;39-31-19-11-12-25(24-40)36(31)26-22-34-37-35(23-26)42(28-15-5-2-6-16-28)33-21-10-8-18-30(33)38(37)29-17-7-9-20-32(29)41(34)27-13-3-1-4-14-27;;/h2-19,42H,1H3;2-21,42H,1H3;1-22H;1-23H;2*1H4
• InChIKey: ZDIJGXSBKFYYFX-UHFFFAOYSA-N
• XLogP: 32.14
• TPSA: 92.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2255.74
LogP ≤ 5	32.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(8,14-diphenyl-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-nonaen-11-yl)-3,5-difluorobenzonitrile;2-(8,14-diphenyl-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-nonaen-11-yl)-3-fluorobenzonitrile;methane;6-(2-methylphenyl)-14-phenyl-11-(2,4,6-trifluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;19-(2-methylphenyl)-24-(2,4,6-trifluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene?

The IUPAC name of 2-(8,14-diphenyl-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-nonaen-11-yl)-3,5-difluorobenzonitrile;2-(8,14-diphenyl-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-nonaen-11-yl)-3-fluorobenzonitrile;methane;6-(2-methylphenyl)-14-phenyl-11-(2,4,6-trifluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;19-(2-methylphenyl)-24-(2,4,6-trifluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene (CID 165106027) is 2-(8,14-diphenyl-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-nonaen-11-yl)-3,5-difluorobenzonitrile;2-(8,14-diphenyl-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-nonaen-11-yl)-3-fluorobenzonitrile;methane;6-(2-methylphenyl)-14-phenyl-11-(2,4,6-trifluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;19-(2-methylphenyl)-24-(2,4,6-trifluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene.

What is the SMILES notation for 2-(8,14-diphenyl-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-nonaen-11-yl)-3,5-difluorobenzonitrile;2-(8,14-diphenyl-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-nonaen-11-yl)-3-fluorobenzonitrile;methane;6-(2-methylphenyl)-14-phenyl-11-(2,4,6-trifluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;19-(2-methylphenyl)-24-(2,4,6-trifluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene?

The canonical SMILES for 2-(8,14-diphenyl-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-nonaen-11-yl)-3,5-difluorobenzonitrile;2-(8,14-diphenyl-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-nonaen-11-yl)-3-fluorobenzonitrile;methane;6-(2-methylphenyl)-14-phenyl-11-(2,4,6-trifluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;19-(2-methylphenyl)-24-(2,4,6-trifluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene is C.C.Cc1ccccc1-c1cccc2c1Nc1cc(-c3c(F)cc(F)cc3F)cc3c1B2c1cccc2c4ccccc4n-3c12.Cc1ccccc1-c1cccc2c1Nc1cc(-c3c(F)cc(F)cc3F)cc3c1B2c1ccccc1N3c1ccccc1.N#Cc1cc(F)cc(F)c1-c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1ccccc1N2c1ccccc1.N#Cc1cccc(F)c1-c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 2-(8,14-diphenyl-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-nonaen-11-yl)-3,5-difluorobenzonitrile;2-(8,14-diphenyl-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-nonaen-11-yl)-3-fluorobenzonitrile;methane;6-(2-methylphenyl)-14-phenyl-11-(2,4,6-trifluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;19-(2-methylphenyl)-24-(2,4,6-trifluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene?

The InChIKey is ZDIJGXSBKFYYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22BF3N2.C37H24BF3N2.C37H22BF2N3.C37H23BFN3.2CH4/c1-20-8-2-3-9-23(20)25-11-6-13-27-36(25)42-31-16-21(34-29(40)18-22(39)19-30(34)41)17-33-35(31)38(27)28-14-7-12-26-24-10-4-5-15-32(24)43(33)37(26)28;1-22-10-5-6-13-26(22)27-14-9-16-29-37(27)42-32-18-23(35-30(40)20-24(39)21-31(35)41)19-34-36(32)38(29)28-15-7-8-17-33(28)43(34)25-11-3-2-4-12-25;39-26-19-25(23-41)36(31(40)22-26)24-20-34-37-35(21-24)43(28-13-5-2-6-14-28)33-18-10-8-16-30(33)38(37)29-15-7-9-17-32(29)42(34)27-11-3-1-4-12-27;39-31-19-11-12-25(24-40)36(31)26-22-34-37-35(23-26)42(28-15-5-2-6-16-28)33-21-10-8-18-30(33)38(37)29-17-7-9-20-32(29)41(34)27-13-3-1-4-14-27;;/h2-19,42H,1H3;2-21,42H,1H3;1-22H;1-23H;2*1H4.

What are the key properties of 2-(8,14-diphenyl-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-nonaen-11-yl)-3,5-difluorobenzonitrile;2-(8,14-diphenyl-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-nonaen-11-yl)-3-fluorobenzonitrile;methane;6-(2-methylphenyl)-14-phenyl-11-(2,4,6-trifluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;19-(2-methylphenyl)-24-(2,4,6-trifluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene?

2-(8,14-diphenyl-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-nonaen-11-yl)-3,5-difluorobenzonitrile;2-(8,14-diphenyl-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-nonaen-11-yl)-3-fluorobenzonitrile;methane;6-(2-methylphenyl)-14-phenyl-11-(2,4,6-trifluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;19-(2-methylphenyl)-24-(2,4,6-trifluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene has a molecular weight of 2255.74 g/mol, XLogP of 32.14, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8,14-diphenyl-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-nonaen-11-yl)-3,5-difluorobenzonitrile;2-(8,14-diphenyl-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-nonaen-11-yl)-3-fluorobenzonitrile;methane;6-(2-methylphenyl)-14-phenyl-11-(2,4,6-trifluorophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;19-(2-methylphenyl)-24-(2,4,6-trifluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene is sourced from PubChem (CID 165106027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).