30-[2,6-bis[4-(4-methylphenyl)phenyl]phenyl]-35-(2,6-difluorophenyl)-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;35-(2,6-difluorophenyl)-30-[2-(4-methylphenyl)-6-[4-(4-methylphenyl)phenyl]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;35-(2,6-difluorophenyl)-30-[2-(4-propan-2-ylphenyl)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

C181H118B6F6N6S3 — CID 165088750

About 30-[2,6-bis[4-(4-methylphenyl)phenyl]phenyl]-35-(2,6-difluorophenyl)-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;35-(2,6-difluorophenyl)-30-[2-(4-methylphenyl)-6-[4-(4-methylphenyl)phenyl]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;35-(2,6-difluorophenyl)-30-[2-(4-propan-2-ylphenyl)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

30-[2,6-bis[4-(4-methylphenyl)phenyl]phenyl]-35-(2,6-difluorophenyl)-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;35-(2,6-difluorophenyl)-30-[2-(4-methylphenyl)-6-[4-(4-methylphenyl)phenyl]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;35-(2,6-difluorophenyl)-30-[2-(4-propan-2-ylphenyl)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 (PubChem CID 165088750) has the molecular formula C181H118B6F6N6S3 and a molecular weight of 2652.04 g/mol. Its IUPAC name is 30-[2,6-bis[4-(4-methylphenyl)phenyl]phenyl]-35-(2,6-difluorophenyl)-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;35-(2,6-difluorophenyl)-30-[2-(4-methylphenyl)-6-[4-(4-methylphenyl)phenyl]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;35-(2,6-difluorophenyl)-30-[2-(4-propan-2-ylphenyl)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.

Molecular Properties

• Compound Name: 30-[2,6-bis[4-(4-methylphenyl)phenyl]phenyl]-35-(2,6-difluorophenyl)-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;35-(2,6-difluorophenyl)-30-[2-(4-methylphenyl)-6-[4-(4-methylphenyl)phenyl]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;35-(2,6-difluorophenyl)-30-[2-(4-propan-2-ylphenyl)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
• PubChem CID: 165088750
• Molecular Formula: C181H118B6F6N6S3
• Molecular Weight: 2652.04 g/mol
• Exact Mass: 2650.90
• IUPAC Name: 30-[2,6-bis[4-(4-methylphenyl)phenyl]phenyl]-35-(2,6-difluorophenyl)-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;35-(2,6-difluorophenyl)-30-[2-(4-methylphenyl)-6-[4-(4-methylphenyl)phenyl]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;35-(2,6-difluorophenyl)-30-[2-(4-propan-2-ylphenyl)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
• SMILES: CC(C)c1ccc(-c2ccccc2N2c3ccccc3B3c4ccccc4N4c5ccccc5B5c6ccccc6Sc6c5c4c3c2c6-c2c(F)cccc2F)cc1.Cc1ccc(-c2ccc(-c3cccc(-c4ccc(-c5ccc(C)cc5)cc4)c3N3c4ccccc4B4c5ccccc5N5c6ccccc6B6c7ccccc7Sc7c6c5c4c3c7-c3c(F)cccc3F)cc2)cc1.Cc1ccc(-c2ccc(-c3cccc(-c4ccc(C)cc4)c3N3c4ccccc4B4c5ccccc5N5c6ccccc6B6c7ccccc7Sc7c6c5c4c3c7-c3c(F)cccc3F)cc2)cc1
• InChI: InChI=1S/C68H44B2F2N2S.C62H40B2F2N2S.C51H34B2F2N2S/c1-41-25-29-43(30-26-41)45-33-37-47(38-34-45)49-13-11-14-50(48-39-35-46(36-40-48)44-31-27-42(2)28-32-44)65(49)74-59-23-9-5-17-53(59)69-51-15-3-7-21-57(51)73-58-22-8-4-16-52(58)70-54-18-6-10-24-60(54)75-68-62(61-55(71)19-12-20-56(61)72)66(74)63(69)67(73)64(68)70;1-37-25-29-39(30-26-37)40-33-35-42(36-34-40)44-14-11-13-43(41-31-27-38(2)28-32-41)59(44)68-53-23-9-5-17-47(53)63-45-15-3-7-21-51(45)67-52-22-8-4-16-46(52)64-48-18-6-10-24-54(48)69-62-56(55-49(65)19-12-20-50(55)66)60(68)57(63)61(67)58(62)64;1-30(2)31-26-28-32(29-27-31)33-14-3-8-21-40(33)56-41-22-9-4-15-34(41)52-35-16-5-10-23-42(35)57-43-24-11-6-17-36(43)53-37-18-7-12-25-44(37)58-51-46(45-38(54)19-13-20-39(45)55)49(56)47(52)50(57)48(51)53/h3-40H,1-2H3;3-36H,1-2H3;3-30H,1-2H3
• InChIKey: WIPBBUDWABMUJP-UHFFFAOYSA-N
• XLogP: 36.72
• TPSA: 19.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2652.04
LogP ≤ 5	36.72
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-bis[4-(4-methylphenyl)phenyl]phenyl]-35-(2,6-difluorophenyl)-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;35-(2,6-difluorophenyl)-30-[2-(4-methylphenyl)-6-[4-(4-methylphenyl)phenyl]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;35-(2,6-difluorophenyl)-30-[2-(4-propan-2-ylphenyl)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?

The IUPAC name of 30-[2,6-bis[4-(4-methylphenyl)phenyl]phenyl]-35-(2,6-difluorophenyl)-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;35-(2,6-difluorophenyl)-30-[2-(4-methylphenyl)-6-[4-(4-methylphenyl)phenyl]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;35-(2,6-difluorophenyl)-30-[2-(4-propan-2-ylphenyl)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 (CID 165088750) is 30-[2,6-bis[4-(4-methylphenyl)phenyl]phenyl]-35-(2,6-difluorophenyl)-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;35-(2,6-difluorophenyl)-30-[2-(4-methylphenyl)-6-[4-(4-methylphenyl)phenyl]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;35-(2,6-difluorophenyl)-30-[2-(4-propan-2-ylphenyl)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.

What is the SMILES notation for 30-[2,6-bis[4-(4-methylphenyl)phenyl]phenyl]-35-(2,6-difluorophenyl)-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;35-(2,6-difluorophenyl)-30-[2-(4-methylphenyl)-6-[4-(4-methylphenyl)phenyl]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;35-(2,6-difluorophenyl)-30-[2-(4-propan-2-ylphenyl)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?

The canonical SMILES for 30-[2,6-bis[4-(4-methylphenyl)phenyl]phenyl]-35-(2,6-difluorophenyl)-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;35-(2,6-difluorophenyl)-30-[2-(4-methylphenyl)-6-[4-(4-methylphenyl)phenyl]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;35-(2,6-difluorophenyl)-30-[2-(4-propan-2-ylphenyl)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 is CC(C)c1ccc(-c2ccccc2N2c3ccccc3B3c4ccccc4N4c5ccccc5B5c6ccccc6Sc6c5c4c3c2c6-c2c(F)cccc2F)cc1.Cc1ccc(-c2ccc(-c3cccc(-c4ccc(-c5ccc(C)cc5)cc4)c3N3c4ccccc4B4c5ccccc5N5c6ccccc6B6c7ccccc7Sc7c6c5c4c3c7-c3c(F)cccc3F)cc2)cc1.Cc1ccc(-c2ccc(-c3cccc(-c4ccc(C)cc4)c3N3c4ccccc4B4c5ccccc5N5c6ccccc6B6c7ccccc7Sc7c6c5c4c3c7-c3c(F)cccc3F)cc2)cc1.

What is the InChIKey of 30-[2,6-bis[4-(4-methylphenyl)phenyl]phenyl]-35-(2,6-difluorophenyl)-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;35-(2,6-difluorophenyl)-30-[2-(4-methylphenyl)-6-[4-(4-methylphenyl)phenyl]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;35-(2,6-difluorophenyl)-30-[2-(4-propan-2-ylphenyl)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?

The InChIKey is WIPBBUDWABMUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H44B2F2N2S.C62H40B2F2N2S.C51H34B2F2N2S/c1-41-25-29-43(30-26-41)45-33-37-47(38-34-45)49-13-11-14-50(48-39-35-46(36-40-48)44-31-27-42(2)28-32-44)65(49)74-59-23-9-5-17-53(59)69-51-15-3-7-21-57(51)73-58-22-8-4-16-52(58)70-54-18-6-10-24-60(54)75-68-62(61-55(71)19-12-20-56(61)72)66(74)63(69)67(73)64(68)70;1-37-25-29-39(30-26-37)40-33-35-42(36-34-40)44-14-11-13-43(41-31-27-38(2)28-32-41)59(44)68-53-23-9-5-17-47(53)63-45-15-3-7-21-51(45)67-52-22-8-4-16-46(52)64-48-18-6-10-24-54(48)69-62-56(55-49(65)19-12-20-50(55)66)60(68)57(63)61(67)58(62)64;1-30(2)31-26-28-32(29-27-31)33-14-3-8-21-40(33)56-41-22-9-4-15-34(41)52-35-16-5-10-23-42(35)57-43-24-11-6-17-36(43)53-37-18-7-12-25-44(37)58-51-46(45-38(54)19-13-20-39(45)55)49(56)47(52)50(57)48(51)53/h3-40H,1-2H3;3-36H,1-2H3;3-30H,1-2H3.

What are the key properties of 30-[2,6-bis[4-(4-methylphenyl)phenyl]phenyl]-35-(2,6-difluorophenyl)-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;35-(2,6-difluorophenyl)-30-[2-(4-methylphenyl)-6-[4-(4-methylphenyl)phenyl]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;35-(2,6-difluorophenyl)-30-[2-(4-propan-2-ylphenyl)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?

30-[2,6-bis[4-(4-methylphenyl)phenyl]phenyl]-35-(2,6-difluorophenyl)-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;35-(2,6-difluorophenyl)-30-[2-(4-methylphenyl)-6-[4-(4-methylphenyl)phenyl]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;35-(2,6-difluorophenyl)-30-[2-(4-propan-2-ylphenyl)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 has a molecular weight of 2652.04 g/mol, XLogP of 36.72, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 30-[2,6-bis[4-(4-methylphenyl)phenyl]phenyl]-35-(2,6-difluorophenyl)-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;35-(2,6-difluorophenyl)-30-[2-(4-methylphenyl)-6-[4-(4-methylphenyl)phenyl]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;35-(2,6-difluorophenyl)-30-[2-(4-propan-2-ylphenyl)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 is sourced from PubChem (CID 165088750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).