2,15-difluoro-21,22-diisocyano-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(24),20,22-undecaene-8,9-dicarbonitrile

C22F2N12O2 — CID 59413342

IUPAC2,15-difluoro-21,22-diisocyano-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(24),20,22-undecaene-8,9-dicarbonitrile
SMILES[C-]#[N+]c1nc2nc3c4c(F)c5c(=O)n6c7nc(C#N)c(C#N)nc7nc6c5c(F)c4c(=O)n3c2nc1[N+]#[C-]
InChIInChI=1S/C22F2N12O2/c1-27-13-14(28-2)32-20-16(31-13)34-18-8-10(22(38)36(18)20)11(23)7-9(12(8)24)21(37)35-17(7)33-15-19(35)30-6(4-26)5(3-25)29-15
InChIKeyRNQROYMGDBFWBI-UHFFFAOYSA-N
MW502.32 g/mol
LogP1.89
Rot. Bonds

About 2,15-difluoro-21,22-diisocyano-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(24),20,22-undecaene-8,9-dicarbonitrile

2,15-difluoro-21,22-diisocyano-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(24),20,22-undecaene-8,9-dicarbonitrile (PubChem CID 59413342) has the molecular formula C22F2N12O2 and a molecular weight of 502.32 g/mol. Its IUPAC name is 2,15-difluoro-21,22-diisocyano-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(24),20,22-undecaene-8,9-dicarbonitrile.

Molecular Properties

Compound Name2,15-difluoro-21,22-diisocyano-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(24),20,22-undecaene-8,9-dicarbonitrile
PubChem CID59413342
Molecular FormulaC22F2N12O2
Molecular Weight502.32 g/mol
Exact Mass502.02
IUPAC Name2,15-difluoro-21,22-diisocyano-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(24),20,22-undecaene-8,9-dicarbonitrile
SMILES[C-]#[N+]c1nc2nc3c4c(F)c5c(=O)n6c7nc(C#N)c(C#N)nc7nc6c5c(F)c4c(=O)n3c2nc1[N+]#[C-]
InChIInChI=1S/C22F2N12O2/c1-27-13-14(28-2)32-20-16(31-13)34-18-8-10(22(38)36(18)20)11(23)7-9(12(8)24)21(37)35-17(7)33-15-19(35)30-6(4-26)5(3-25)29-15
InChIKeyRNQROYMGDBFWBI-UHFFFAOYSA-N
XLogP1.89
TPSA176.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.32
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2,15-difluoro-21,22-diisocyano-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(24),20,22-undecaene-8,9-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,15-difluoro-21,22-diisocyano-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(24),20,22-undecaene-8,9-dicarbonitrile?
The IUPAC name of 2,15-difluoro-21,22-diisocyano-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(24),20,22-undecaene-8,9-dicarbonitrile (CID 59413342) is 2,15-difluoro-21,22-diisocyano-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(24),20,22-undecaene-8,9-dicarbonitrile.
What is the SMILES notation for 2,15-difluoro-21,22-diisocyano-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(24),20,22-undecaene-8,9-dicarbonitrile?
The canonical SMILES for 2,15-difluoro-21,22-diisocyano-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(24),20,22-undecaene-8,9-dicarbonitrile is [C-]#[N+]c1nc2nc3c4c(F)c5c(=O)n6c7nc(C#N)c(C#N)nc7nc6c5c(F)c4c(=O)n3c2nc1[N+]#[C-].
What is the InChIKey of 2,15-difluoro-21,22-diisocyano-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(24),20,22-undecaene-8,9-dicarbonitrile?
The InChIKey is RNQROYMGDBFWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22F2N12O2/c1-27-13-14(28-2)32-20-16(31-13)34-18-8-10(22(38)36(18)20)11(23)7-9(12(8)24)21(37)35-17(7)33-15-19(35)30-6(4-26)5(3-25)29-15.
What are the key properties of 2,15-difluoro-21,22-diisocyano-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(24),20,22-undecaene-8,9-dicarbonitrile?
2,15-difluoro-21,22-diisocyano-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(24),20,22-undecaene-8,9-dicarbonitrile has a molecular weight of 502.32 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,15-difluoro-21,22-diisocyano-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(24),20,22-undecaene-8,9-dicarbonitrile is sourced from PubChem (CID 59413342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).