3,5-bis(trifluoromethyl)benzene-1,2-diamine;9,11-dimethyl-27,29-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11-dimethyl-28,30-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C112H50F18N10O10 — CID 162222284

About 3,5-bis(trifluoromethyl)benzene-1,2-diamine;9,11-dimethyl-27,29-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11-dimethyl-28,30-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

3,5-bis(trifluoromethyl)benzene-1,2-diamine;9,11-dimethyl-27,29-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11-dimethyl-28,30-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 162222284) has the molecular formula C112H50F18N10O10 and a molecular weight of 2037.66 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)benzene-1,2-diamine;9,11-dimethyl-27,29-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11-dimethyl-28,30-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 3,5-bis(trifluoromethyl)benzene-1,2-diamine;9,11-dimethyl-27,29-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11-dimethyl-28,30-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• PubChem CID: 162222284
• Molecular Formula: C112H50F18N10O10
• Molecular Weight: 2037.66 g/mol
• Exact Mass: 2036.34
• IUPAC Name: 3,5-bis(trifluoromethyl)benzene-1,2-diamine;9,11-dimethyl-27,29-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11-dimethyl-28,30-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• SMILES: Cc1cc(C)c2nc3c4ccc5c6ccc7c(=O)n8c9cc(C(F)(F)F)cc(C(F)(F)F)c9nc8c8ccc(c9ccc(c(=O)n3c2c1)c4c59)c6c78.Cc1cc(C)c2nc3c4ccc5c6ccc7c8c(ccc(c9ccc(c(=O)n3c2c1)c4c95)c68)c(=O)n1c2cc(C(F)(F)F)cc(C(F)(F)F)c2nc71.Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1N.O=C1OC(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)OC5=O
• InChI: InChI=1S/2C40H18F6N4O2.C24H8O6.C8H6F6N2/c1-15-11-16(2)33-27(12-15)49-35(47-33)22-7-3-18-21-6-10-25-32-23(8-4-19(30(21)32)20-5-9-24(37(49)51)31(22)29(18)20)36-48-34-26(40(44,45)46)13-17(39(41,42)43)14-28(34)50(36)38(25)52;1-15-11-16(2)33-27(12-15)49-35(47-33)22-7-3-18-19-4-8-23-32-25(10-6-21(30(19)32)20-5-9-24(37(49)51)31(22)29(18)20)38(52)50-28-14-17(39(41,42)43)13-26(40(44,45)46)34(28)48-36(23)50;25-21-13-5-1-9-10-2-6-15-20-16(24(28)30-23(15)27)8-4-12(18(10)20)11-3-7-14(22(26)29-21)19(13)17(9)11;9-7(10,11)3-1-4(8(12,13)14)6(16)5(15)2-3/h2*3-14H,1-2H3;1-8H;1-2H,15-16H2
• InChIKey: ZUGZTHWOIAKZSF-UHFFFAOYSA-N
• XLogP: 27.04
• TPSA: 276.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2037.66
LogP ≤ 5	27.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 3,5-bis(trifluoromethyl)benzene-1,2-diamine;9,11-dimethyl-27,29-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11-dimethyl-28,30-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The IUPAC name of 3,5-bis(trifluoromethyl)benzene-1,2-diamine;9,11-dimethyl-27,29-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11-dimethyl-28,30-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 162222284) is 3,5-bis(trifluoromethyl)benzene-1,2-diamine;9,11-dimethyl-27,29-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11-dimethyl-28,30-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 3,5-bis(trifluoromethyl)benzene-1,2-diamine;9,11-dimethyl-27,29-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11-dimethyl-28,30-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The canonical SMILES for 3,5-bis(trifluoromethyl)benzene-1,2-diamine;9,11-dimethyl-27,29-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11-dimethyl-28,30-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is Cc1cc(C)c2nc3c4ccc5c6ccc7c(=O)n8c9cc(C(F)(F)F)cc(C(F)(F)F)c9nc8c8ccc(c9ccc(c(=O)n3c2c1)c4c59)c6c78.Cc1cc(C)c2nc3c4ccc5c6ccc7c8c(ccc(c9ccc(c(=O)n3c2c1)c4c95)c68)c(=O)n1c2cc(C(F)(F)F)cc(C(F)(F)F)c2nc71.Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1N.O=C1OC(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)OC5=O.

What is the InChIKey of 3,5-bis(trifluoromethyl)benzene-1,2-diamine;9,11-dimethyl-27,29-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11-dimethyl-28,30-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The InChIKey is ZUGZTHWOIAKZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C40H18F6N4O2.C24H8O6.C8H6F6N2/c1-15-11-16(2)33-27(12-15)49-35(47-33)22-7-3-18-21-6-10-25-32-23(8-4-19(30(21)32)20-5-9-24(37(49)51)31(22)29(18)20)36-48-34-26(40(44,45)46)13-17(39(41,42)43)14-28(34)50(36)38(25)52;1-15-11-16(2)33-27(12-15)49-35(47-33)22-7-3-18-19-4-8-23-32-25(10-6-21(30(19)32)20-5-9-24(37(49)51)31(22)29(18)20)38(52)50-28-14-17(39(41,42)43)13-26(40(44,45)46)34(28)48-36(23)50;25-21-13-5-1-9-10-2-6-15-20-16(24(28)30-23(15)27)8-4-12(18(10)20)11-3-7-14(22(26)29-21)19(13)17(9)11;9-7(10,11)3-1-4(8(12,13)14)6(16)5(15)2-3/h2*3-14H,1-2H3;1-8H;1-2H,15-16H2.

What are the key properties of 3,5-bis(trifluoromethyl)benzene-1,2-diamine;9,11-dimethyl-27,29-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11-dimethyl-28,30-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

3,5-bis(trifluoromethyl)benzene-1,2-diamine;9,11-dimethyl-27,29-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11-dimethyl-28,30-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 2037.66 g/mol, XLogP of 27.04, 0 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(trifluoromethyl)benzene-1,2-diamine;9,11-dimethyl-27,29-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11-dimethyl-28,30-bis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 162222284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).