5,13-difluoro-19-(2,4,6-trimethylphenyl)-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;13-methyl-26-(4-phenylphenyl)-5-(trifluoromethyl)-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;4,5,6,7,11,12,13,14-octafluoro-19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione

C131H96B3F13N4O6S2 — CID 165089772

About 5,13-difluoro-19-(2,4,6-trimethylphenyl)-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;13-methyl-26-(4-phenylphenyl)-5-(trifluoromethyl)-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;4,5,6,7,11,12,13,14-octafluoro-19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione

5,13-difluoro-19-(2,4,6-trimethylphenyl)-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;13-methyl-26-(4-phenylphenyl)-5-(trifluoromethyl)-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;4,5,6,7,11,12,13,14-octafluoro-19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione (PubChem CID 165089772) has the molecular formula C131H96B3F13N4O6S2 and a molecular weight of 2165.77 g/mol. Its IUPAC name is 5,13-difluoro-19-(2,4,6-trimethylphenyl)-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;13-methyl-26-(4-phenylphenyl)-5-(trifluoromethyl)-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;4,5,6,7,11,12,13,14-octafluoro-19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione.

Molecular Properties

• Compound Name: 5,13-difluoro-19-(2,4,6-trimethylphenyl)-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;13-methyl-26-(4-phenylphenyl)-5-(trifluoromethyl)-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;4,5,6,7,11,12,13,14-octafluoro-19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione
• PubChem CID: 165089772
• Molecular Formula: C131H96B3F13N4O6S2
• Molecular Weight: 2165.77 g/mol
• Exact Mass: 2164.68
• IUPAC Name: 5,13-difluoro-19-(2,4,6-trimethylphenyl)-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;13-methyl-26-(4-phenylphenyl)-5-(trifluoromethyl)-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;4,5,6,7,11,12,13,14-octafluoro-19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione
• SMILES: CC(C)c1cc(C(C)C)c(B2c3ccccc3Sc3cc4c(=O)c5c(F)c(F)c(F)c(F)c5n5c6c(F)c(F)c(F)c(F)c6c(=O)c(c32)c45)c(C(C)C)c1.Cc1cc(C)c(B2c3ccccc3Sc3cc4c(=O)c5cc(F)ccc5n5c6ccc(F)cc6c(=O)c(c32)c45)c(C)c1.Cc1ccc2c(c1)c(=O)c1c3c(cc4c(=O)c5cc(C(F)(F)F)ccc5n2c41)N(c1ccc(-c2ccccc2)cc1)c1ccccc1B3c1c(C(C)C)cc(C(C)C)cc1C(C)C
• InChI: InChI=1S/C55H46BF3N2O2.C41H28BF8NO2S.C35H22BF2NO2S/c1-30(2)36-26-39(31(3)4)50(40(27-36)32(5)6)56-44-15-11-12-16-47(44)60(38-21-18-35(19-22-38)34-13-9-8-10-14-34)48-29-43-52-49(51(48)56)54(63)41-25-33(7)17-23-45(41)61(52)46-24-20-37(55(57,58)59)28-42(46)53(43)62;1-14(2)17-11-18(15(3)4)27(19(12-17)16(5)6)42-21-9-7-8-10-22(21)54-23-13-20-37-24(28(23)42)41(53)26-30(44)32(46)34(48)36(50)39(26)51(37)38-25(40(20)52)29(43)31(45)33(47)35(38)49;1-17-12-18(2)31(19(3)13-17)36-25-6-4-5-7-28(25)42-29-16-24-33-30(32(29)36)35(41)23-15-21(38)9-11-27(23)39(33)26-10-8-20(37)14-22(26)34(24)40/h8-32H,1-7H3;7-16H,1-6H3;4-16H,1-3H3
• InChIKey: WMRFWIHKYFQBSC-UHFFFAOYSA-N
• XLogP: 26.98
• TPSA: 118.89 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2165.77
LogP ≤ 5	26.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,13-difluoro-19-(2,4,6-trimethylphenyl)-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;13-methyl-26-(4-phenylphenyl)-5-(trifluoromethyl)-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;4,5,6,7,11,12,13,14-octafluoro-19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione?

The IUPAC name of 5,13-difluoro-19-(2,4,6-trimethylphenyl)-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;13-methyl-26-(4-phenylphenyl)-5-(trifluoromethyl)-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;4,5,6,7,11,12,13,14-octafluoro-19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione (CID 165089772) is 5,13-difluoro-19-(2,4,6-trimethylphenyl)-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;13-methyl-26-(4-phenylphenyl)-5-(trifluoromethyl)-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;4,5,6,7,11,12,13,14-octafluoro-19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione.

What is the SMILES notation for 5,13-difluoro-19-(2,4,6-trimethylphenyl)-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;13-methyl-26-(4-phenylphenyl)-5-(trifluoromethyl)-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;4,5,6,7,11,12,13,14-octafluoro-19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione?

The canonical SMILES for 5,13-difluoro-19-(2,4,6-trimethylphenyl)-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;13-methyl-26-(4-phenylphenyl)-5-(trifluoromethyl)-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;4,5,6,7,11,12,13,14-octafluoro-19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione is CC(C)c1cc(C(C)C)c(B2c3ccccc3Sc3cc4c(=O)c5c(F)c(F)c(F)c(F)c5n5c6c(F)c(F)c(F)c(F)c6c(=O)c(c32)c45)c(C(C)C)c1.Cc1cc(C)c(B2c3ccccc3Sc3cc4c(=O)c5cc(F)ccc5n5c6ccc(F)cc6c(=O)c(c32)c45)c(C)c1.Cc1ccc2c(c1)c(=O)c1c3c(cc4c(=O)c5cc(C(F)(F)F)ccc5n2c41)N(c1ccc(-c2ccccc2)cc1)c1ccccc1B3c1c(C(C)C)cc(C(C)C)cc1C(C)C.

What is the InChIKey of 5,13-difluoro-19-(2,4,6-trimethylphenyl)-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;13-methyl-26-(4-phenylphenyl)-5-(trifluoromethyl)-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;4,5,6,7,11,12,13,14-octafluoro-19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione?

The InChIKey is WMRFWIHKYFQBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46BF3N2O2.C41H28BF8NO2S.C35H22BF2NO2S/c1-30(2)36-26-39(31(3)4)50(40(27-36)32(5)6)56-44-15-11-12-16-47(44)60(38-21-18-35(19-22-38)34-13-9-8-10-14-34)48-29-43-52-49(51(48)56)54(63)41-25-33(7)17-23-45(41)61(52)46-24-20-37(55(57,58)59)28-42(46)53(43)62;1-14(2)17-11-18(15(3)4)27(19(12-17)16(5)6)42-21-9-7-8-10-22(21)54-23-13-20-37-24(28(23)42)41(53)26-30(44)32(46)34(48)36(50)39(26)51(37)38-25(40(20)52)29(43)31(45)33(47)35(38)49;1-17-12-18(2)31(19(3)13-17)36-25-6-4-5-7-28(25)42-29-16-24-33-30(32(29)36)35(41)23-15-21(38)9-11-27(23)39(33)26-10-8-20(37)14-22(26)34(24)40/h8-32H,1-7H3;7-16H,1-6H3;4-16H,1-3H3.

What are the key properties of 5,13-difluoro-19-(2,4,6-trimethylphenyl)-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;13-methyl-26-(4-phenylphenyl)-5-(trifluoromethyl)-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;4,5,6,7,11,12,13,14-octafluoro-19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione?

5,13-difluoro-19-(2,4,6-trimethylphenyl)-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;13-methyl-26-(4-phenylphenyl)-5-(trifluoromethyl)-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;4,5,6,7,11,12,13,14-octafluoro-19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione has a molecular weight of 2165.77 g/mol, XLogP of 26.98, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5,13-difluoro-19-(2,4,6-trimethylphenyl)-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;13-methyl-26-(4-phenylphenyl)-5-(trifluoromethyl)-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione;4,5,6,7,11,12,13,14-octafluoro-19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3(8),4,6,10(15),11,13,17(29),18(27),20,22,24-dodecaene-2,16-dione is sourced from PubChem (CID 165089772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).