30-[2,4-bis(trifluoromethyl)phenyl]-13,19-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene;30-(2,6-difluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;30-(2-fluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene

C158H93B6F9N6S3 — CID 165102138

About 30-[2,4-bis(trifluoromethyl)phenyl]-13,19-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene;30-(2,6-difluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;30-(2-fluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene

30-[2,4-bis(trifluoromethyl)phenyl]-13,19-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene;30-(2,6-difluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;30-(2-fluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene (PubChem CID 165102138) has the molecular formula C158H93B6F9N6S3 and a molecular weight of 2407.58 g/mol. Its IUPAC name is 30-[2,4-bis(trifluoromethyl)phenyl]-13,19-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene;30-(2,6-difluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;30-(2-fluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene.

Molecular Properties

• Compound Name: 30-[2,4-bis(trifluoromethyl)phenyl]-13,19-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene;30-(2,6-difluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;30-(2-fluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene
• PubChem CID: 165102138
• Molecular Formula: C158H93B6F9N6S3
• Molecular Weight: 2407.58 g/mol
• Exact Mass: 2406.70
• IUPAC Name: 30-[2,4-bis(trifluoromethyl)phenyl]-13,19-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene;30-(2,6-difluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;30-(2-fluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene
• SMILES: FC(F)(F)c1ccc(N2c3ccccc3B3c4ccc(-c5ccccc5)cc4N4c5cc(-c6ccccc6)ccc5B5c6ccccc6Sc6cc2c3c4c65)c(C(F)(F)F)c1.Fc1cccc(F)c1N1c2ccc(-c3ccccc3)cc2B2c3ccc(-c4ccccc4)cc3N3c4cc(-c5ccccc5)ccc4B4c5ccccc5Sc5cc1c2c3c54.Fc1ccccc1N1c2ccc(-c3ccccc3)cc2B2c3ccc(-c4ccccc4)cc3N3c4cc(-c5ccccc5)ccc4B4c5ccccc5Sc5cc1c2c3c54
• InChI: InChI=1S/C54H32B2F2N2S.C54H33B2FN2S.C50H28B2F6N2S/c57-43-20-12-21-44(58)53(43)59-45-28-25-36(33-13-4-1-5-14-33)29-42(45)56-40-27-24-38(35-17-8-3-9-18-35)31-47(40)60-46-30-37(34-15-6-2-7-16-34)23-26-39(46)55-41-19-10-11-22-49(41)61-50-32-48(59)51(56)54(60)52(50)55;57-44-21-11-12-22-46(44)58-45-29-26-37(34-14-4-1-5-15-34)30-43(45)56-41-28-25-39(36-18-8-3-9-19-36)32-48(41)59-47-31-38(35-16-6-2-7-17-35)24-27-40(47)55-42-20-10-13-23-50(42)60-51-33-49(58)52(56)54(59)53(51)55;53-49(54,55)33-21-24-39(34(27-33)50(56,57)58)59-40-17-9-7-15-35(40)51-36-22-19-31(29-11-3-1-4-12-29)25-41(36)60-42-26-32(30-13-5-2-6-14-30)20-23-37(42)52-38-16-8-10-18-44(38)61-45-28-43(59)46(51)48(60)47(45)52/h1-32H;1-33H;1-28H
• InChIKey: YMXCYMMYDDOZAD-UHFFFAOYSA-N
• XLogP: 30.98
• TPSA: 19.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2407.58
LogP ≤ 5	30.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 30-[2,4-bis(trifluoromethyl)phenyl]-13,19-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene;30-(2,6-difluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;30-(2-fluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene?

The IUPAC name of 30-[2,4-bis(trifluoromethyl)phenyl]-13,19-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene;30-(2,6-difluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;30-(2-fluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene (CID 165102138) is 30-[2,4-bis(trifluoromethyl)phenyl]-13,19-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene;30-(2,6-difluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;30-(2-fluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene.

What is the SMILES notation for 30-[2,4-bis(trifluoromethyl)phenyl]-13,19-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene;30-(2,6-difluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;30-(2-fluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene?

The canonical SMILES for 30-[2,4-bis(trifluoromethyl)phenyl]-13,19-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene;30-(2,6-difluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;30-(2-fluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene is FC(F)(F)c1ccc(N2c3ccccc3B3c4ccc(-c5ccccc5)cc4N4c5cc(-c6ccccc6)ccc5B5c6ccccc6Sc6cc2c3c4c65)c(C(F)(F)F)c1.Fc1cccc(F)c1N1c2ccc(-c3ccccc3)cc2B2c3ccc(-c4ccccc4)cc3N3c4cc(-c5ccccc5)ccc4B4c5ccccc5Sc5cc1c2c3c54.Fc1ccccc1N1c2ccc(-c3ccccc3)cc2B2c3ccc(-c4ccccc4)cc3N3c4cc(-c5ccccc5)ccc4B4c5ccccc5Sc5cc1c2c3c54.

What is the InChIKey of 30-[2,4-bis(trifluoromethyl)phenyl]-13,19-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene;30-(2,6-difluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;30-(2-fluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene?

The InChIKey is YMXCYMMYDDOZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32B2F2N2S.C54H33B2FN2S.C50H28B2F6N2S/c57-43-20-12-21-44(58)53(43)59-45-28-25-36(33-13-4-1-5-14-33)29-42(45)56-40-27-24-38(35-17-8-3-9-18-35)31-47(40)60-46-30-37(34-15-6-2-7-16-34)23-26-39(46)55-41-19-10-11-22-49(41)61-50-32-48(59)51(56)54(60)52(50)55;57-44-21-11-12-22-46(44)58-45-29-26-37(34-14-4-1-5-15-34)30-43(45)56-41-28-25-39(36-18-8-3-9-19-36)32-48(41)59-47-31-38(35-16-6-2-7-17-35)24-27-40(47)55-42-20-10-13-23-50(42)60-51-33-49(58)52(56)54(59)53(51)55;53-49(54,55)33-21-24-39(34(27-33)50(56,57)58)59-40-17-9-7-15-35(40)51-36-22-19-31(29-11-3-1-4-12-29)25-41(36)60-42-26-32(30-13-5-2-6-14-30)20-23-37(42)52-38-16-8-10-18-44(38)61-45-28-43(59)46(51)48(60)47(45)52/h1-32H;1-33H;1-28H.

What are the key properties of 30-[2,4-bis(trifluoromethyl)phenyl]-13,19-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene;30-(2,6-difluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;30-(2-fluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene?

30-[2,4-bis(trifluoromethyl)phenyl]-13,19-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene;30-(2,6-difluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;30-(2-fluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene has a molecular weight of 2407.58 g/mol, XLogP of 30.98, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 30-[2,4-bis(trifluoromethyl)phenyl]-13,19-diphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene;30-(2,6-difluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene;30-(2-fluorophenyl)-13,19,26-triphenyl-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31(35),32-pentadecaene is sourced from PubChem (CID 165102138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).