17-(2-fluorophenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene

C146H90B4F4N8O3S2 — CID 165059046

About 17-(2-fluorophenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene

17-(2-fluorophenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene (PubChem CID 165059046) has the molecular formula C146H90B4F4N8O3S2 and a molecular weight of 2187.75 g/mol. Its IUPAC name is 17-(2-fluorophenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene.

Molecular Properties

• Compound Name: 17-(2-fluorophenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene
• PubChem CID: 165059046
• Molecular Formula: C146H90B4F4N8O3S2
• Molecular Weight: 2187.75 g/mol
• Exact Mass: 2186.69
• IUPAC Name: 17-(2-fluorophenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene
• SMILES: Cc1ccccc1-c1cccc2c1Nc1cc(-c3ccccc3F)cc3c1B2c1cccc2c1N3c1ccccc1O2.Cc1ccccc1-c1cccc2c1Nc1cc(-c3ccccc3F)cc3c1B2c1cccc2c1N3c1ccccc1S2.Fc1ccccc1-c1cc2c3c(c1)N1c4ccccc4Oc4cccc(c41)B3c1cccc3c1N2c1ccccc1O3.Fc1ccccc1-c1cc2c3c(c1)N1c4ccccc4Sc4cccc(c41)B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C37H24BFN2O.C37H24BFN2S.C36H20BFN2O2.C36H22BFN2S/c2*1-22-10-2-3-11-24(22)26-13-8-14-27-36(26)40-30-20-23(25-12-4-5-16-29(25)39)21-32-35(30)38(27)28-15-9-19-34-37(28)41(32)31-17-6-7-18-33(31)42-34;38-25-12-2-1-9-22(25)21-19-28-34-29(20-21)40-27-14-4-6-16-31(27)42-33-18-8-11-24(36(33)40)37(34)23-10-7-17-32-35(23)39(28)26-13-3-5-15-30(26)41-32;38-28-16-6-4-13-25(28)23-21-31-35-32(22-23)40-30-18-8-9-19-33(30)41-34-20-10-15-27(36(34)40)37(35)26-14-5-7-17-29(26)39(31)24-11-2-1-3-12-24/h2*2-21,40H,1H3;1-20H;1-22H
• InChIKey: QXBNRHIBMHKJIS-UHFFFAOYSA-N
• XLogP: 32.05
• TPSA: 71.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2187.75
LogP ≤ 5	32.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(2-fluorophenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene?

The IUPAC name of 17-(2-fluorophenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene (CID 165059046) is 17-(2-fluorophenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene.

What is the SMILES notation for 17-(2-fluorophenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene?

The canonical SMILES for 17-(2-fluorophenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene is Cc1ccccc1-c1cccc2c1Nc1cc(-c3ccccc3F)cc3c1B2c1cccc2c1N3c1ccccc1O2.Cc1ccccc1-c1cccc2c1Nc1cc(-c3ccccc3F)cc3c1B2c1cccc2c1N3c1ccccc1S2.Fc1ccccc1-c1cc2c3c(c1)N1c4ccccc4Oc4cccc(c41)B3c1cccc3c1N2c1ccccc1O3.Fc1ccccc1-c1cc2c3c(c1)N1c4ccccc4Sc4cccc(c41)B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 17-(2-fluorophenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene?

The InChIKey is QXBNRHIBMHKJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24BFN2O.C37H24BFN2S.C36H20BFN2O2.C36H22BFN2S/c2*1-22-10-2-3-11-24(22)26-13-8-14-27-36(26)40-30-20-23(25-12-4-5-16-29(25)39)21-32-35(30)38(27)28-15-9-19-34-37(28)41(32)31-17-6-7-18-33(31)42-34;38-25-12-2-1-9-22(25)21-19-28-34-29(20-21)40-27-14-4-6-16-31(27)42-33-18-8-11-24(36(33)40)37(34)23-10-7-17-32-35(23)39(28)26-13-3-5-15-30(26)41-32;38-28-16-6-4-13-25(28)23-21-31-35-32(22-23)40-30-18-8-9-19-33(30)41-34-20-10-15-27(36(34)40)37(35)26-14-5-7-17-29(26)39(31)24-11-2-1-3-12-24/h2*2-21,40H,1H3;1-20H;1-22H.

What are the key properties of 17-(2-fluorophenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene?

17-(2-fluorophenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene has a molecular weight of 2187.75 g/mol, XLogP of 32.05, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(2-fluorophenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene is sourced from PubChem (CID 165059046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).