30-(2,6-difluorophenyl)-35-phenyl-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene;12,20-diphenyl-30-[2-phenyl-4,6-bis(trifluoromethyl)phenyl]-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;12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-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

C159H93B6F11N6S3 — CID 165002964

About 30-(2,6-difluorophenyl)-35-phenyl-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene;12,20-diphenyl-30-[2-phenyl-4,6-bis(trifluoromethyl)phenyl]-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;12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-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)-35-phenyl-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene;12,20-diphenyl-30-[2-phenyl-4,6-bis(trifluoromethyl)phenyl]-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;12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-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 (PubChem CID 165002964) has the molecular formula C159H93B6F11N6S3 and a molecular weight of 2457.59 g/mol. Its IUPAC name is 30-(2,6-difluorophenyl)-35-phenyl-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene;12,20-diphenyl-30-[2-phenyl-4,6-bis(trifluoromethyl)phenyl]-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;12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-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.

Molecular Properties

• Compound Name: 30-(2,6-difluorophenyl)-35-phenyl-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene;12,20-diphenyl-30-[2-phenyl-4,6-bis(trifluoromethyl)phenyl]-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;12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-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
• PubChem CID: 165002964
• Molecular Formula: C159H93B6F11N6S3
• Molecular Weight: 2457.59 g/mol
• Exact Mass: 2456.70
• IUPAC Name: 30-(2,6-difluorophenyl)-35-phenyl-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene;12,20-diphenyl-30-[2-phenyl-4,6-bis(trifluoromethyl)phenyl]-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;12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-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
• SMILES: FC(F)(F)c1cc(-c2ccccc2)c(N2c3ccccc3B3c4cc(-c5ccccc5)ccc4N4c5ccc(-c6ccccc6)cc5B5c6ccccc6Sc6cc2c3c4c65)c(C(F)(F)F)c1.FC(F)(F)c1cccc(-c2ccc(-c3ccccc3)cc2)c1N1c2ccccc2B2c3cc(-c4ccccc4)ccc3N3c4ccc(-c5ccccc5)cc4B4c5ccccc5Sc5cc1c2c3c54.Fc1cccc(F)c1N1c2ccccc2B2c3ccccc3N3c4ccccc4B4c5ccccc5Sc5c4c3c2c1c5-c1ccccc1
• InChI: InChI=1S/C61H37B2F3N2S.C56H32B2F6N2S.C42H24B2F2N2S/c64-61(65,66)46-22-14-21-45(42-29-27-41(28-30-42)38-15-4-1-5-16-38)59(46)68-51-25-12-10-23-47(51)62-49-35-43(39-17-6-2-7-18-39)31-33-52(49)67-53-34-32-44(40-19-8-3-9-20-40)36-50(53)63-48-24-11-13-26-55(48)69-56-37-54(68)57(62)60(67)58(56)63;59-55(60,61)38-30-39(35-18-8-3-9-19-35)53(40(31-38)56(62,63)64)66-45-22-12-10-20-41(45)57-43-28-36(33-14-4-1-5-15-33)24-26-46(43)65-47-27-25-37(34-16-6-2-7-17-34)29-44(47)58-42-21-11-13-23-49(42)67-50-32-48(66)51(57)54(65)52(50)58;45-30-19-12-20-31(46)39(30)48-34-23-10-6-17-28(34)43-26-15-4-8-21-32(26)47-33-22-9-5-16-27(33)44-29-18-7-11-24-35(29)49-42-36(25-13-2-1-3-14-25)40(48)37(43)41(47)38(42)44/h1-37H;1-32H;1-24H
• InChIKey: INMILTPXUFKANH-UHFFFAOYSA-N
• XLogP: 31.86
• TPSA: 19.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2457.59
LogP ≤ 5	31.86
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-(2,6-difluorophenyl)-35-phenyl-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene;12,20-diphenyl-30-[2-phenyl-4,6-bis(trifluoromethyl)phenyl]-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;12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-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?

The IUPAC name of 30-(2,6-difluorophenyl)-35-phenyl-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene;12,20-diphenyl-30-[2-phenyl-4,6-bis(trifluoromethyl)phenyl]-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;12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-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 (CID 165002964) is 30-(2,6-difluorophenyl)-35-phenyl-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene;12,20-diphenyl-30-[2-phenyl-4,6-bis(trifluoromethyl)phenyl]-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;12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-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.

What is the SMILES notation for 30-(2,6-difluorophenyl)-35-phenyl-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene;12,20-diphenyl-30-[2-phenyl-4,6-bis(trifluoromethyl)phenyl]-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;12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-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?

The canonical SMILES for 30-(2,6-difluorophenyl)-35-phenyl-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene;12,20-diphenyl-30-[2-phenyl-4,6-bis(trifluoromethyl)phenyl]-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;12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-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 is FC(F)(F)c1cc(-c2ccccc2)c(N2c3ccccc3B3c4cc(-c5ccccc5)ccc4N4c5ccc(-c6ccccc6)cc5B5c6ccccc6Sc6cc2c3c4c65)c(C(F)(F)F)c1.FC(F)(F)c1cccc(-c2ccc(-c3ccccc3)cc2)c1N1c2ccccc2B2c3cc(-c4ccccc4)ccc3N3c4ccc(-c5ccccc5)cc4B4c5ccccc5Sc5cc1c2c3c54.Fc1cccc(F)c1N1c2ccccc2B2c3ccccc3N3c4ccccc4B4c5ccccc5Sc5c4c3c2c1c5-c1ccccc1.

What is the InChIKey of 30-(2,6-difluorophenyl)-35-phenyl-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene;12,20-diphenyl-30-[2-phenyl-4,6-bis(trifluoromethyl)phenyl]-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;12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-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?

The InChIKey is INMILTPXUFKANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37B2F3N2S.C56H32B2F6N2S.C42H24B2F2N2S/c64-61(65,66)46-22-14-21-45(42-29-27-41(28-30-42)38-15-4-1-5-16-38)59(46)68-51-25-12-10-23-47(51)62-49-35-43(39-17-6-2-7-18-39)31-33-52(49)67-53-34-32-44(40-19-8-3-9-20-40)36-50(53)63-48-24-11-13-26-55(48)69-56-37-54(68)57(62)60(67)58(56)63;59-55(60,61)38-30-39(35-18-8-3-9-19-35)53(40(31-38)56(62,63)64)66-45-22-12-10-20-41(45)57-43-28-36(33-14-4-1-5-15-33)24-26-46(43)65-47-27-25-37(34-16-6-2-7-17-34)29-44(47)58-42-21-11-13-23-49(42)67-50-32-48(66)51(57)54(65)52(50)58;45-30-19-12-20-31(46)39(30)48-34-23-10-6-17-28(34)43-26-15-4-8-21-32(26)47-33-22-9-5-16-27(33)44-29-18-7-11-24-35(29)49-42-36(25-13-2-1-3-14-25)40(48)37(43)41(47)38(42)44/h1-37H;1-32H;1-24H.

What are the key properties of 30-(2,6-difluorophenyl)-35-phenyl-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene;12,20-diphenyl-30-[2-phenyl-4,6-bis(trifluoromethyl)phenyl]-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;12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-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)-35-phenyl-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene;12,20-diphenyl-30-[2-phenyl-4,6-bis(trifluoromethyl)phenyl]-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;12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-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 has a molecular weight of 2457.59 g/mol, XLogP of 31.86, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 30-(2,6-difluorophenyl)-35-phenyl-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene;12,20-diphenyl-30-[2-phenyl-4,6-bis(trifluoromethyl)phenyl]-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;12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-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 is sourced from PubChem (CID 165002964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).