2,9-dibromo-6-methyl-13-(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene

C14H5Br2F3N4 — CID 162562384

IUPAC2,9-dibromo-6-methyl-13-(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene
SMILESCc1nc2cc(Br)c3nc(C(F)(F)F)nc4cc(Br)c(n1)c2c43
InChIInChI=1S/C14H5Br2F3N4/c1-4-20-7-2-6(16)12-10-8(22-13(23-12)14(17,18)19)3-5(15)11(21-4)9(7)10/h2-3H,1H3
InChIKeyWSSHWJSVFIWPLE-UHFFFAOYSA-N
MW446.02 g/mol
LogP5.02
Rot. Bonds

About 2,9-dibromo-6-methyl-13-(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene

2,9-dibromo-6-methyl-13-(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene (PubChem CID 162562384) has the molecular formula C14H5Br2F3N4 and a molecular weight of 446.02 g/mol. Its IUPAC name is 2,9-dibromo-6-methyl-13-(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene.

Molecular Properties

Compound Name2,9-dibromo-6-methyl-13-(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene
PubChem CID162562384
Molecular FormulaC14H5Br2F3N4
Molecular Weight446.02 g/mol
Exact Mass443.88
IUPAC Name2,9-dibromo-6-methyl-13-(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene
SMILESCc1nc2cc(Br)c3nc(C(F)(F)F)nc4cc(Br)c(n1)c2c43
InChIInChI=1S/C14H5Br2F3N4/c1-4-20-7-2-6(16)12-10-8(22-13(23-12)14(17,18)19)3-5(15)11(21-4)9(7)10/h2-3H,1H3
InChIKeyWSSHWJSVFIWPLE-UHFFFAOYSA-N
XLogP5.02
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.02
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,9-dibromo-6-methyl-13-(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,9-dibromo-6-methyl-13-(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene?
The IUPAC name of 2,9-dibromo-6-methyl-13-(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene (CID 162562384) is 2,9-dibromo-6-methyl-13-(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene.
What is the SMILES notation for 2,9-dibromo-6-methyl-13-(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene?
The canonical SMILES for 2,9-dibromo-6-methyl-13-(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene is Cc1nc2cc(Br)c3nc(C(F)(F)F)nc4cc(Br)c(n1)c2c43.
What is the InChIKey of 2,9-dibromo-6-methyl-13-(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene?
The InChIKey is WSSHWJSVFIWPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Br2F3N4/c1-4-20-7-2-6(16)12-10-8(22-13(23-12)14(17,18)19)3-5(15)11(21-4)9(7)10/h2-3H,1H3.
What are the key properties of 2,9-dibromo-6-methyl-13-(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene?
2,9-dibromo-6-methyl-13-(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene has a molecular weight of 446.02 g/mol, XLogP of 5.02, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dibromo-6-methyl-13-(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,5,7,9,11,13,15-octaene is sourced from PubChem (CID 162562384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).