13,26-dioxo-20,22-bis(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile

C24H4F6N8O2 — CID 59413346

IUPAC13,26-dioxo-20,22-bis(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile
SMILESN#Cc1nc2nc3c4cc5c(=O)n6c7cc(C(F)(F)F)cc(C(F)(F)F)c7nc6c5cc4c(=O)n3c2nc1C#N
InChIInChI=1S/C24H4F6N8O2/c25-23(26,27)7-1-12(24(28,29)30)16-15(2-7)37-18(35-16)8-3-11-9(4-10(8)21(37)39)19-36-17-20(38(19)22(11)40)34-14(6-32)13(5-31)33-17/h1-4H
InChIKeyDOTJOPJTECKCKK-UHFFFAOYSA-N
MW550.34 g/mol
LogP3.76
Rot. Bonds

About 13,26-dioxo-20,22-bis(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile

13,26-dioxo-20,22-bis(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile (PubChem CID 59413346) has the molecular formula C24H4F6N8O2 and a molecular weight of 550.34 g/mol. Its IUPAC name is 13,26-dioxo-20,22-bis(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile.

Molecular Properties

Compound Name13,26-dioxo-20,22-bis(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile
PubChem CID59413346
Molecular FormulaC24H4F6N8O2
Molecular Weight550.34 g/mol
Exact Mass550.04
IUPAC Name13,26-dioxo-20,22-bis(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile
SMILESN#Cc1nc2nc3c4cc5c(=O)n6c7cc(C(F)(F)F)cc(C(F)(F)F)c7nc6c5cc4c(=O)n3c2nc1C#N
InChIInChI=1S/C24H4F6N8O2/c25-23(26,27)7-1-12(24(28,29)30)16-15(2-7)37-18(35-16)8-3-11-9(4-10(8)21(37)39)19-36-17-20(38(19)22(11)40)34-14(6-32)13(5-31)33-17/h1-4H
InChIKeyDOTJOPJTECKCKK-UHFFFAOYSA-N
XLogP3.76
TPSA142.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 13,26-dioxo-20,22-bis(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,26-dioxo-20,22-bis(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile?
The IUPAC name of 13,26-dioxo-20,22-bis(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile (CID 59413346) is 13,26-dioxo-20,22-bis(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile.
What is the SMILES notation for 13,26-dioxo-20,22-bis(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile?
The canonical SMILES for 13,26-dioxo-20,22-bis(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile is N#Cc1nc2nc3c4cc5c(=O)n6c7cc(C(F)(F)F)cc(C(F)(F)F)c7nc6c5cc4c(=O)n3c2nc1C#N.
What is the InChIKey of 13,26-dioxo-20,22-bis(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile?
The InChIKey is DOTJOPJTECKCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H4F6N8O2/c25-23(26,27)7-1-12(24(28,29)30)16-15(2-7)37-18(35-16)8-3-11-9(4-10(8)21(37)39)19-36-17-20(38(19)22(11)40)34-14(6-32)13(5-31)33-17/h1-4H.
What are the key properties of 13,26-dioxo-20,22-bis(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile?
13,26-dioxo-20,22-bis(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile has a molecular weight of 550.34 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13,26-dioxo-20,22-bis(trifluoromethyl)-5,7,10,12,18,25-hexazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,15,17,19,21,23-undecaene-8,9-dicarbonitrile is sourced from PubChem (CID 59413346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).