30-[2,4-bis(trifluoromethyl)phenyl]-12,20-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;12,20-diphenyl-30-[2-(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-fluoro-6-(trifluoromethyl)phenyl]-12,20-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

C148H85B6F13N6S3 — CID 164999663

About 30-[2,4-bis(trifluoromethyl)phenyl]-12,20-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;12,20-diphenyl-30-[2-(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-fluoro-6-(trifluoromethyl)phenyl]-12,20-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-[2,4-bis(trifluoromethyl)phenyl]-12,20-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;12,20-diphenyl-30-[2-(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-fluoro-6-(trifluoromethyl)phenyl]-12,20-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 (PubChem CID 164999663) has the molecular formula C148H85B6F13N6S3 and a molecular weight of 2355.40 g/mol. Its IUPAC name is 30-[2,4-bis(trifluoromethyl)phenyl]-12,20-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;12,20-diphenyl-30-[2-(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-fluoro-6-(trifluoromethyl)phenyl]-12,20-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.

Molecular Properties

• Compound Name: 30-[2,4-bis(trifluoromethyl)phenyl]-12,20-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;12,20-diphenyl-30-[2-(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-fluoro-6-(trifluoromethyl)phenyl]-12,20-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
• PubChem CID: 164999663
• Molecular Formula: C148H85B6F13N6S3
• Molecular Weight: 2355.40 g/mol
• Exact Mass: 2354.63
• IUPAC Name: 30-[2,4-bis(trifluoromethyl)phenyl]-12,20-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;12,20-diphenyl-30-[2-(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-fluoro-6-(trifluoromethyl)phenyl]-12,20-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
• SMILES: FC(F)(F)c1ccc(N2c3ccccc3B3c4cc(-c5ccccc5)ccc4N4c5ccc(-c6ccccc6)cc5B5c6ccccc6Sc6cc2c3c4c65)c(C(F)(F)F)c1.FC(F)(F)c1ccccc1N1c2ccccc2B2c3cc(-c4ccccc4)ccc3N3c4ccc(-c5ccccc5)cc4B4c5ccccc5Sc5cc1c2c3c54.Fc1cccc(C(F)(F)F)c1N1c2ccccc2B2c3cc(-c4ccccc4)ccc3N3c4ccc(-c5ccccc5)cc4B4c5ccccc5Sc5cc1c2c3c54
• InChI: InChI=1S/C50H28B2F6N2S.C49H28B2F4N2S.C49H29B2F3N2S/c53-49(54,55)33-21-24-39(34(27-33)50(56,57)58)59-40-17-9-7-15-35(40)51-37-25-31(29-11-3-1-4-12-29)19-22-41(37)60-42-23-20-32(30-13-5-2-6-14-30)26-38(42)52-36-16-8-10-18-44(36)61-45-28-43(59)46(51)48(60)47(45)52;52-38-19-11-16-33(49(53,54)55)47(38)57-39-20-9-7-17-34(39)50-36-26-31(29-12-3-1-4-13-29)22-24-40(36)56-41-25-23-32(30-14-5-2-6-15-30)27-37(41)51-35-18-8-10-21-43(35)58-44-28-42(57)45(50)48(56)46(44)51;52-49(53,54)34-17-7-10-20-39(34)55-40-21-11-8-18-35(40)50-37-27-32(30-13-3-1-4-14-30)23-25-41(37)56-42-26-24-33(31-15-5-2-6-16-31)28-38(42)51-36-19-9-12-22-44(36)57-45-29-43(55)46(50)48(56)47(45)51/h1-28H;1-28H;1-29H
• InChIKey: IBHAVDSIVWXFKJ-UHFFFAOYSA-N
• XLogP: 29.41
• TPSA: 19.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2355.40
LogP ≤ 5	29.41
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]-12,20-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;12,20-diphenyl-30-[2-(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-fluoro-6-(trifluoromethyl)phenyl]-12,20-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?

The IUPAC name of 30-[2,4-bis(trifluoromethyl)phenyl]-12,20-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;12,20-diphenyl-30-[2-(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-fluoro-6-(trifluoromethyl)phenyl]-12,20-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 (CID 164999663) is 30-[2,4-bis(trifluoromethyl)phenyl]-12,20-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;12,20-diphenyl-30-[2-(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-fluoro-6-(trifluoromethyl)phenyl]-12,20-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.

What is the SMILES notation for 30-[2,4-bis(trifluoromethyl)phenyl]-12,20-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;12,20-diphenyl-30-[2-(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-fluoro-6-(trifluoromethyl)phenyl]-12,20-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?

The canonical SMILES for 30-[2,4-bis(trifluoromethyl)phenyl]-12,20-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;12,20-diphenyl-30-[2-(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-fluoro-6-(trifluoromethyl)phenyl]-12,20-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 is FC(F)(F)c1ccc(N2c3ccccc3B3c4cc(-c5ccccc5)ccc4N4c5ccc(-c6ccccc6)cc5B5c6ccccc6Sc6cc2c3c4c65)c(C(F)(F)F)c1.FC(F)(F)c1ccccc1N1c2ccccc2B2c3cc(-c4ccccc4)ccc3N3c4ccc(-c5ccccc5)cc4B4c5ccccc5Sc5cc1c2c3c54.Fc1cccc(C(F)(F)F)c1N1c2ccccc2B2c3cc(-c4ccccc4)ccc3N3c4ccc(-c5ccccc5)cc4B4c5ccccc5Sc5cc1c2c3c54.

What is the InChIKey of 30-[2,4-bis(trifluoromethyl)phenyl]-12,20-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;12,20-diphenyl-30-[2-(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-fluoro-6-(trifluoromethyl)phenyl]-12,20-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?

The InChIKey is IBHAVDSIVWXFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28B2F6N2S.C49H28B2F4N2S.C49H29B2F3N2S/c53-49(54,55)33-21-24-39(34(27-33)50(56,57)58)59-40-17-9-7-15-35(40)51-37-25-31(29-11-3-1-4-12-29)19-22-41(37)60-42-23-20-32(30-13-5-2-6-14-30)26-38(42)52-36-16-8-10-18-44(36)61-45-28-43(59)46(51)48(60)47(45)52;52-38-19-11-16-33(49(53,54)55)47(38)57-39-20-9-7-17-34(39)50-36-26-31(29-12-3-1-4-13-29)22-24-40(36)56-41-25-23-32(30-14-5-2-6-15-30)27-37(41)51-35-18-8-10-21-43(35)58-44-28-42(57)45(50)48(56)46(44)51;52-49(53,54)34-17-7-10-20-39(34)55-40-21-11-8-18-35(40)50-37-27-32(30-13-3-1-4-14-30)23-25-41(37)56-42-26-24-33(31-15-5-2-6-16-31)28-38(42)51-36-19-9-12-22-44(36)57-45-29-43(55)46(50)48(56)47(45)51/h1-28H;1-28H;1-29H.

What are the key properties of 30-[2,4-bis(trifluoromethyl)phenyl]-12,20-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;12,20-diphenyl-30-[2-(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-fluoro-6-(trifluoromethyl)phenyl]-12,20-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-[2,4-bis(trifluoromethyl)phenyl]-12,20-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;12,20-diphenyl-30-[2-(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-fluoro-6-(trifluoromethyl)phenyl]-12,20-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 has a molecular weight of 2355.40 g/mol, XLogP of 29.41, 9 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]-12,20-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;12,20-diphenyl-30-[2-(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-fluoro-6-(trifluoromethyl)phenyl]-12,20-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 is sourced from PubChem (CID 164999663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).