29,31-diacetyl-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;bis(2,2,2-trifluoroacetate)

C43H31F6N7O14-2 — CID 91335282

About 29,31-diacetyl-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;bis(2,2,2-trifluoroacetate)

29,31-diacetyl-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;bis(2,2,2-trifluoroacetate) (PubChem CID 91335282) has the molecular formula C43H31F6N7O14-2 and a molecular weight of 983.74 g/mol. Its IUPAC name is 29,31-diacetyl-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;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 29,31-diacetyl-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;bis(2,2,2-trifluoroacetate)
• PubChem CID: 91335282
• Molecular Formula: C43H31F6N7O14-2
• Molecular Weight: 983.74 g/mol
• Exact Mass: 983.18
• IUPAC Name: 29,31-diacetyl-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;bis(2,2,2-trifluoroacetate)
• SMILES: CC(=O)c1cc(C(C)=O)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
• InChI: InChI=1S/C39H31N7O10.2C2HF3O2/c1-18(47)28-11-29(19(2)48)35-17-46-14-26-5-22(38(53)54)9-32(42-26)30-7-20(36(49)50)3-24(40-30)12-45(16-34(28)44-35)13-25-4-21(37(51)52)8-31(41-25)33-10-23(39(55)56)6-27(15-46)43-33;2*3-2(4,5)1(6)7/h3-11H,12-17H2,1-2H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56);2*(H,6,7)/p-2
• InChIKey: FVONSBQGILHFIE-UHFFFAOYSA-L
• XLogP: 2.82
• TPSA: 334.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.74
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 29,31-diacetyl-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;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 29,31-diacetyl-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;bis(2,2,2-trifluoroacetate) (CID 91335282) is 29,31-diacetyl-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;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for 29,31-diacetyl-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;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for 29,31-diacetyl-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;bis(2,2,2-trifluoroacetate) is CC(=O)c1cc(C(C)=O)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.

What is the InChIKey of 29,31-diacetyl-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;bis(2,2,2-trifluoroacetate)?

The InChIKey is FVONSBQGILHFIE-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H31N7O10.2C2HF3O2/c1-18(47)28-11-29(19(2)48)35-17-46-14-26-5-22(38(53)54)9-32(42-26)30-7-20(36(49)50)3-24(40-30)12-45(16-34(28)44-35)13-25-4-21(37(51)52)8-31(41-25)33-10-23(39(55)56)6-27(15-46)43-33;2*3-2(4,5)1(6)7/h3-11H,12-17H2,1-2H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56);2*(H,6,7)/p-2.

What are the key properties of 29,31-diacetyl-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;bis(2,2,2-trifluoroacetate)?

29,31-diacetyl-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;bis(2,2,2-trifluoroacetate) has a molecular weight of 983.74 g/mol, XLogP of 2.82, 6 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 29,31-diacetyl-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;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 91335282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).