21,22-diisocyano-13,17-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,4,6,8,10,14,19(24),20,22,25-undecaene-8,9-dicarbonitrile

C22H2N12O2 — CID 59413365

IUPAC21,22-diisocyano-13,17-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,4,6,8,10,14,19(24),20,22,25-undecaene-8,9-dicarbonitrile
SMILES[C-]#[N+]c1nc2nc3c4cc5c(cc4c(=O)n3c2nc1[N+]#[C-])c(=O)n1c2nc(C#N)c(C#N)nc2nc51
InChIInChI=1S/C22H2N12O2/c1-25-13-14(26-2)30-20-16(29-13)32-18-8-3-7-9(4-10(8)22(36)34(18)20)21(35)33-17(7)31-15-19(33)28-12(6-24)11(5-23)27-15/h3-4H
InChIKeySACHUISEBHTRRU-UHFFFAOYSA-N
MW466.34 g/mol
LogP1.62
Rot. Bonds

About 21,22-diisocyano-13,17-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,4,6,8,10,14,19(24),20,22,25-undecaene-8,9-dicarbonitrile

21,22-diisocyano-13,17-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,4,6,8,10,14,19(24),20,22,25-undecaene-8,9-dicarbonitrile (PubChem CID 59413365) has the molecular formula C22H2N12O2 and a molecular weight of 466.34 g/mol. Its IUPAC name is 21,22-diisocyano-13,17-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,4,6,8,10,14,19(24),20,22,25-undecaene-8,9-dicarbonitrile.

Molecular Properties

Compound Name21,22-diisocyano-13,17-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,4,6,8,10,14,19(24),20,22,25-undecaene-8,9-dicarbonitrile
PubChem CID59413365
Molecular FormulaC22H2N12O2
Molecular Weight466.34 g/mol
Exact Mass466.04
IUPAC Name21,22-diisocyano-13,17-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,4,6,8,10,14,19(24),20,22,25-undecaene-8,9-dicarbonitrile
SMILES[C-]#[N+]c1nc2nc3c4cc5c(cc4c(=O)n3c2nc1[N+]#[C-])c(=O)n1c2nc(C#N)c(C#N)nc2nc51
InChIInChI=1S/C22H2N12O2/c1-25-13-14(26-2)30-20-16(29-13)32-18-8-3-7-9(4-10(8)22(36)34(18)20)21(35)33-17(7)31-15-19(33)28-12(6-24)11(5-23)27-15/h3-4H
InChIKeySACHUISEBHTRRU-UHFFFAOYSA-N
XLogP1.62
TPSA176.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.34
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 21,22-diisocyano-13,17-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,4,6,8,10,14,19(24),20,22,25-undecaene-8,9-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21,22-diisocyano-13,17-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,4,6,8,10,14,19(24),20,22,25-undecaene-8,9-dicarbonitrile?
The IUPAC name of 21,22-diisocyano-13,17-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,4,6,8,10,14,19(24),20,22,25-undecaene-8,9-dicarbonitrile (CID 59413365) is 21,22-diisocyano-13,17-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,4,6,8,10,14,19(24),20,22,25-undecaene-8,9-dicarbonitrile.
What is the SMILES notation for 21,22-diisocyano-13,17-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,4,6,8,10,14,19(24),20,22,25-undecaene-8,9-dicarbonitrile?
The canonical SMILES for 21,22-diisocyano-13,17-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,4,6,8,10,14,19(24),20,22,25-undecaene-8,9-dicarbonitrile is [C-]#[N+]c1nc2nc3c4cc5c(cc4c(=O)n3c2nc1[N+]#[C-])c(=O)n1c2nc(C#N)c(C#N)nc2nc51.
What is the InChIKey of 21,22-diisocyano-13,17-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,4,6,8,10,14,19(24),20,22,25-undecaene-8,9-dicarbonitrile?
The InChIKey is SACHUISEBHTRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H2N12O2/c1-25-13-14(26-2)30-20-16(29-13)32-18-8-3-7-9(4-10(8)22(36)34(18)20)21(35)33-17(7)31-15-19(33)28-12(6-24)11(5-23)27-15/h3-4H.
What are the key properties of 21,22-diisocyano-13,17-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,4,6,8,10,14,19(24),20,22,25-undecaene-8,9-dicarbonitrile?
21,22-diisocyano-13,17-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,4,6,8,10,14,19(24),20,22,25-undecaene-8,9-dicarbonitrile has a molecular weight of 466.34 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 21,22-diisocyano-13,17-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,4,6,8,10,14,19(24),20,22,25-undecaene-8,9-dicarbonitrile is sourced from PubChem (CID 59413365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).