2,3,9,10-tetrafluoro-13-isocyano-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-6-carbonitrile

C16F4N4O4 — CID 171592110

IUPAC2,3,9,10-tetrafluoro-13-isocyano-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-6-carbonitrile
SMILES[C-]#[N+]N1C(=O)c2c(F)c(F)c3c4c(c(F)c(F)c(c24)C1=O)C(=O)N(C#N)C3=O
InChIInChI=1S/C16F4N4O4/c1-22-24-15(27)7-4-3-5(9(17)11(7)19)13(25)23(2-21)14(26)6(3)10(18)12(20)8(4)16(24)28
InChIKeyFRMHNNQOXMCACG-UHFFFAOYSA-N
MW388.19 g/mol
LogP1.90
Rot. Bonds

About 2,3,9,10-tetrafluoro-13-isocyano-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-6-carbonitrile

2,3,9,10-tetrafluoro-13-isocyano-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-6-carbonitrile (PubChem CID 171592110) has the molecular formula C16F4N4O4 and a molecular weight of 388.19 g/mol. Its IUPAC name is 2,3,9,10-tetrafluoro-13-isocyano-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-6-carbonitrile.

Molecular Properties

Compound Name2,3,9,10-tetrafluoro-13-isocyano-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-6-carbonitrile
PubChem CID171592110
Molecular FormulaC16F4N4O4
Molecular Weight388.19 g/mol
Exact Mass387.99
IUPAC Name2,3,9,10-tetrafluoro-13-isocyano-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-6-carbonitrile
SMILES[C-]#[N+]N1C(=O)c2c(F)c(F)c3c4c(c(F)c(F)c(c24)C1=O)C(=O)N(C#N)C3=O
InChIInChI=1S/C16F4N4O4/c1-22-24-15(27)7-4-3-5(9(17)11(7)19)13(25)23(2-21)14(26)6(3)10(18)12(20)8(4)16(24)28
InChIKeyFRMHNNQOXMCACG-UHFFFAOYSA-N
XLogP1.90
TPSA102.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.19
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2,3,9,10-tetrafluoro-13-isocyano-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,9,10-tetrafluoro-13-isocyano-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-6-carbonitrile?
The IUPAC name of 2,3,9,10-tetrafluoro-13-isocyano-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-6-carbonitrile (CID 171592110) is 2,3,9,10-tetrafluoro-13-isocyano-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-6-carbonitrile.
What is the SMILES notation for 2,3,9,10-tetrafluoro-13-isocyano-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-6-carbonitrile?
The canonical SMILES for 2,3,9,10-tetrafluoro-13-isocyano-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-6-carbonitrile is [C-]#[N+]N1C(=O)c2c(F)c(F)c3c4c(c(F)c(F)c(c24)C1=O)C(=O)N(C#N)C3=O.
What is the InChIKey of 2,3,9,10-tetrafluoro-13-isocyano-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-6-carbonitrile?
The InChIKey is FRMHNNQOXMCACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16F4N4O4/c1-22-24-15(27)7-4-3-5(9(17)11(7)19)13(25)23(2-21)14(26)6(3)10(18)12(20)8(4)16(24)28.
What are the key properties of 2,3,9,10-tetrafluoro-13-isocyano-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-6-carbonitrile?
2,3,9,10-tetrafluoro-13-isocyano-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-6-carbonitrile has a molecular weight of 388.19 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9,10-tetrafluoro-13-isocyano-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-6-carbonitrile is sourced from PubChem (CID 171592110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).