2,2,2-trifluoro-1-[3-[[14,23,32-tris(3-methylphenoxy)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]ethanone

C61H39F3N8O5 — CID 20663008

About 2,2,2-trifluoro-1-[3-[[14,23,32-tris(3-methylphenoxy)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]ethanone

2,2,2-trifluoro-1-[3-[[14,23,32-tris(3-methylphenoxy)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]ethanone (PubChem CID 20663008) has the molecular formula C61H39F3N8O5 and a molecular weight of 1021.03 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[[14,23,32-tris(3-methylphenoxy)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-1-[3-[[14,23,32-tris(3-methylphenoxy)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]ethanone
• PubChem CID: 20663008
• Molecular Formula: C61H39F3N8O5
• Molecular Weight: 1021.03 g/mol
• Exact Mass: 1020.30
• IUPAC Name: 2,2,2-trifluoro-1-[3-[[14,23,32-tris(3-methylphenoxy)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]ethanone
• SMILES: Cc1cccc(Oc2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(Oc6cccc(C)c6)c52)-c2cccc(Oc5cccc(C)c5)c2-4)c2cccc(Oc4cccc(C(=O)C(F)(F)F)c4)c32)c1
• InChI: InChI=1S/C61H39F3N8O5/c1-32-12-4-16-36(28-32)74-44-24-8-20-40-48(44)57-65-53(40)67-58-50-42(22-10-26-46(50)76-38-18-6-14-34(3)30-38)55(69-58)71-60-51-43(23-11-27-47(51)77-39-19-7-15-35(31-39)52(73)61(62,63)64)56(72-60)70-59-49-41(54(66-57)68-59)21-9-25-45(49)75-37-17-5-13-33(2)29-37/h4-31H,1-3H3,(H2,65,66,67,68,69,70,71,72)
• InChIKey: ZFPGFJACNNWONU-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 162.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.03
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-[[14,23,32-tris(3-methylphenoxy)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]ethanone?

The IUPAC name of 2,2,2-trifluoro-1-[3-[[14,23,32-tris(3-methylphenoxy)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]ethanone (CID 20663008) is 2,2,2-trifluoro-1-[3-[[14,23,32-tris(3-methylphenoxy)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]ethanone.

What is the SMILES notation for 2,2,2-trifluoro-1-[3-[[14,23,32-tris(3-methylphenoxy)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]ethanone?

The canonical SMILES for 2,2,2-trifluoro-1-[3-[[14,23,32-tris(3-methylphenoxy)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]ethanone is Cc1cccc(Oc2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(Oc6cccc(C)c6)c52)-c2cccc(Oc5cccc(C)c5)c2-4)c2cccc(Oc4cccc(C(=O)C(F)(F)F)c4)c32)c1.

What is the InChIKey of 2,2,2-trifluoro-1-[3-[[14,23,32-tris(3-methylphenoxy)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]ethanone?

The InChIKey is ZFPGFJACNNWONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39F3N8O5/c1-32-12-4-16-36(28-32)74-44-24-8-20-40-48(44)57-65-53(40)67-58-50-42(22-10-26-46(50)76-38-18-6-14-34(3)30-38)55(69-58)71-60-51-43(23-11-27-47(51)77-39-19-7-15-35(31-39)52(73)61(62,63)64)56(72-60)70-59-49-41(54(66-57)68-59)21-9-25-45(49)75-37-17-5-13-33(2)29-37/h4-31H,1-3H3,(H2,65,66,67,68,69,70,71,72).

What are the key properties of 2,2,2-trifluoro-1-[3-[[14,23,32-tris(3-methylphenoxy)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]ethanone?

2,2,2-trifluoro-1-[3-[[14,23,32-tris(3-methylphenoxy)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]ethanone has a molecular weight of 1021.03 g/mol, XLogP of 15.71, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-1-[3-[[14,23,32-tris(3-methylphenoxy)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]ethanone is sourced from PubChem (CID 20663008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).