2,15-difluoro-13,26-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[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-8,9,21,22-tetracarbonitrile

C22F2N12O2 — CID 70876943

IUPAC2,15-difluoro-13,26-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[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-8,9,21,22-tetracarbonitrile
SMILESN#Cc1nc2nc3c4c(F)c5c(=O)n6c7nc(C#N)c(C#N)nc7nc6c5c(F)c4c(=O)n3c2nc1C#N
InChIInChI=1S/C22F2N12O2/c23-13-9-11(21(37)35-17(9)33-15-19(35)31-7(3-27)5(1-25)29-15)14(24)10-12(13)22(38)36-18(10)34-16-20(36)32-8(4-28)6(2-26)30-16
InChIKeyGRJPKDARSYMTCB-UHFFFAOYSA-N
MW502.32 g/mol
LogP0.54
Rot. Bonds

About 2,15-difluoro-13,26-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[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-8,9,21,22-tetracarbonitrile

2,15-difluoro-13,26-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[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-8,9,21,22-tetracarbonitrile (PubChem CID 70876943) has the molecular formula C22F2N12O2 and a molecular weight of 502.32 g/mol. Its IUPAC name is 2,15-difluoro-13,26-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[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-8,9,21,22-tetracarbonitrile.

Molecular Properties

Compound Name2,15-difluoro-13,26-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[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-8,9,21,22-tetracarbonitrile
PubChem CID70876943
Molecular FormulaC22F2N12O2
Molecular Weight502.32 g/mol
Exact Mass502.02
IUPAC Name2,15-difluoro-13,26-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[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-8,9,21,22-tetracarbonitrile
SMILESN#Cc1nc2nc3c4c(F)c5c(=O)n6c7nc(C#N)c(C#N)nc7nc6c5c(F)c4c(=O)n3c2nc1C#N
InChIInChI=1S/C22F2N12O2/c23-13-9-11(21(37)35-17(9)33-15-19(35)31-7(3-27)5(1-25)29-15)14(24)10-12(13)22(38)36-18(10)34-16-20(36)32-8(4-28)6(2-26)30-16
InChIKeyGRJPKDARSYMTCB-UHFFFAOYSA-N
XLogP0.54
TPSA215.46 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.32
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 2,15-difluoro-13,26-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[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-8,9,21,22-tetracarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,15-difluoro-13,26-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[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-8,9,21,22-tetracarbonitrile?
The IUPAC name of 2,15-difluoro-13,26-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[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-8,9,21,22-tetracarbonitrile (CID 70876943) is 2,15-difluoro-13,26-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[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-8,9,21,22-tetracarbonitrile.
What is the SMILES notation for 2,15-difluoro-13,26-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[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-8,9,21,22-tetracarbonitrile?
The canonical SMILES for 2,15-difluoro-13,26-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[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-8,9,21,22-tetracarbonitrile is N#Cc1nc2nc3c4c(F)c5c(=O)n6c7nc(C#N)c(C#N)nc7nc6c5c(F)c4c(=O)n3c2nc1C#N.
What is the InChIKey of 2,15-difluoro-13,26-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[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-8,9,21,22-tetracarbonitrile?
The InChIKey is GRJPKDARSYMTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22F2N12O2/c23-13-9-11(21(37)35-17(9)33-15-19(35)31-7(3-27)5(1-25)29-15)14(24)10-12(13)22(38)36-18(10)34-16-20(36)32-8(4-28)6(2-26)30-16.
What are the key properties of 2,15-difluoro-13,26-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[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-8,9,21,22-tetracarbonitrile?
2,15-difluoro-13,26-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[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-8,9,21,22-tetracarbonitrile has a molecular weight of 502.32 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,15-difluoro-13,26-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[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-8,9,21,22-tetracarbonitrile is sourced from PubChem (CID 70876943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).