2-methyl-5-[1,1,1-trifluoro-2-[2-[34-(methylamino)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,13,15,17,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaen-6-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione

C53H32F3N11O4 — CID 159516885

About 2-methyl-5-[1,1,1-trifluoro-2-[2-[34-(methylamino)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,13,15,17,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaen-6-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione

2-methyl-5-[1,1,1-trifluoro-2-[2-[34-(methylamino)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,13,15,17,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaen-6-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione (PubChem CID 159516885) has the molecular formula C53H32F3N11O4 and a molecular weight of 943.91 g/mol. Its IUPAC name is 2-methyl-5-[1,1,1-trifluoro-2-[2-[34-(methylamino)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,13,15,17,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaen-6-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-methyl-5-[1,1,1-trifluoro-2-[2-[34-(methylamino)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,13,15,17,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaen-6-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
• PubChem CID: 159516885
• Molecular Formula: C53H32F3N11O4
• Molecular Weight: 943.91 g/mol
• Exact Mass: 943.26
• IUPAC Name: 2-methyl-5-[1,1,1-trifluoro-2-[2-[34-(methylamino)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,13,15,17,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaen-6-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
• SMILES: CNc1ccc2/c3[nH]/c(c2c1)=N\C1=NC(=NC2N=C(/N=C4\N=C(/N=3)c3ccccc34)c3ccccc32)c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc21
• InChI: InChI=1S/C53H32F3N11O4/c1-52(53(54,55)56,24-12-16-34-38(20-24)49(69)66(3)48(34)68)25-13-17-35-39(21-25)51(71)67(50(35)70)27-15-19-33-37(23-27)47-64-45(33)62-43-31-11-7-5-9-29(31)41(60-43)58-40-28-8-4-6-10-30(28)42(59-40)61-44-32-18-14-26(57-2)22-36(32)46(63-44)65-47/h4-23,43,57H,1-3H3,(H,58,59,60,61,62,63,64,65)
• InChIKey: AZJMTZGEPWJVNM-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 189.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.91
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1,1,1-trifluoro-2-[2-[34-(methylamino)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,13,15,17,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaen-6-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

The IUPAC name of 2-methyl-5-[1,1,1-trifluoro-2-[2-[34-(methylamino)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,13,15,17,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaen-6-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione (CID 159516885) is 2-methyl-5-[1,1,1-trifluoro-2-[2-[34-(methylamino)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,13,15,17,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaen-6-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-methyl-5-[1,1,1-trifluoro-2-[2-[34-(methylamino)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,13,15,17,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaen-6-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

The canonical SMILES for 2-methyl-5-[1,1,1-trifluoro-2-[2-[34-(methylamino)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,13,15,17,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaen-6-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione is CNc1ccc2/c3[nH]/c(c2c1)=N\C1=NC(=NC2N=C(/N=C4\N=C(/N=3)c3ccccc34)c3ccccc32)c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc21.

What is the InChIKey of 2-methyl-5-[1,1,1-trifluoro-2-[2-[34-(methylamino)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,13,15,17,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaen-6-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

The InChIKey is AZJMTZGEPWJVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32F3N11O4/c1-52(53(54,55)56,24-12-16-34-38(20-24)49(69)66(3)48(34)68)25-13-17-35-39(21-25)51(71)67(50(35)70)27-15-19-33-37(23-27)47-64-45(33)62-43-31-11-7-5-9-29(31)41(60-43)58-40-28-8-4-6-10-30(28)42(59-40)61-44-32-18-14-26(57-2)22-36(32)46(63-44)65-47/h4-23,43,57H,1-3H3,(H,58,59,60,61,62,63,64,65).

What are the key properties of 2-methyl-5-[1,1,1-trifluoro-2-[2-[34-(methylamino)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,13,15,17,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaen-6-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

2-methyl-5-[1,1,1-trifluoro-2-[2-[34-(methylamino)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,13,15,17,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaen-6-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione has a molecular weight of 943.91 g/mol, XLogP of 7.23, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[1,1,1-trifluoro-2-[2-[34-(methylamino)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,13,15,17,19(39),20,22,24,26,28(38),29,31(36),32,34-nonadecaen-6-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 159516885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).