29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid;europium(3+);tris(2,2,2-trifluoroacetic acid)

C47H42EuF9N11O16+3 — CID 10235787

About 29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid;europium(3+);tris(2,2,2-trifluoroacetic acid)

29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid;europium(3+);tris(2,2,2-trifluoroacetic acid) (PubChem CID 10235787) has the molecular formula C47H42EuF9N11O16+3 and a molecular weight of 1339.86 g/mol. Its IUPAC name is 29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid;europium(3+);tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid;europium(3+);tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 10235787
• Molecular Formula: C47H42EuF9N11O16+3
• Molecular Weight: 1339.86 g/mol
• Exact Mass: 1340.19
• IUPAC Name: 29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid;europium(3+);tris(2,2,2-trifluoroacetic acid)
• SMILES: NCCNC(=O)c1cc(C(=O)NCCN)c2nc1CN1Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)CN(Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)C1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[Eu+3]
• InChI: InChI=1S/C41H39N11O10.3C2HF3O2.Eu/c42-1-3-44-36(53)28-13-29(37(54)45-4-2-43)35-19-52-16-26-7-22(40(59)60)11-32(48-26)30-9-20(38(55)56)5-24(46-30)14-51(18-34(28)50-35)15-25-6-21(39(57)58)10-31(47-25)33-12-23(41(61)62)8-27(17-52)49-33;3*3-2(4,5)1(6)7;/h5-13H,1-4,14-19,42-43H2,(H,44,53)(H,45,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);3*(H,6,7);/q;;;;+3
• InChIKey: VDDASTPHNCJVBA-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 442.27 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.86
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid;europium(3+);tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid;europium(3+);tris(2,2,2-trifluoroacetic acid) (CID 10235787) is 29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid;europium(3+);tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid;europium(3+);tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid;europium(3+);tris(2,2,2-trifluoroacetic acid) is NCCNC(=O)c1cc(C(=O)NCCN)c2nc1CN1Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)CN(Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)C1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[Eu+3].

What is the InChIKey of 29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid;europium(3+);tris(2,2,2-trifluoroacetic acid)?

The InChIKey is VDDASTPHNCJVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N11O10.3C2HF3O2.Eu/c42-1-3-44-36(53)28-13-29(37(54)45-4-2-43)35-19-52-16-26-7-22(40(59)60)11-32(48-26)30-9-20(38(55)56)5-24(46-30)14-51(18-34(28)50-35)15-25-6-21(39(57)58)10-31(47-25)33-12-23(41(61)62)8-27(17-52)49-33;3*3-2(4,5)1(6)7;/h5-13H,1-4,14-19,42-43H2,(H,44,53)(H,45,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);3*(H,6,7);/q;;;;+3.

What are the key properties of 29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid;europium(3+);tris(2,2,2-trifluoroacetic acid)?

29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid;europium(3+);tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1339.86 g/mol, XLogP of 3.10, 10 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 29,31-bis(2-aminoethylcarbamoyl)-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-5,10,18,23-tetracarboxylic acid;europium(3+);tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10235787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).