5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

C17H10F6N4O4 — CID 129155944

IUPAC5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESO=[N+]([O-])c1cc2c(c(C(F)(F)F)c1)N1Cc3cc([N+](=O)[O-])cc(C(F)(F)F)c3N(C2)C1
InChIInChI=1S/C17H10F6N4O4/c18-16(19,20)12-3-10(26(28)29)1-8-5-24-7-25(14(8)12)6-9-2-11(27(30)31)4-13(15(9)24)17(21,22)23/h1-4H,5-7H2
InChIKeyHSJBTDSPCQURLR-UHFFFAOYSA-N
MW448.28 g/mol
LogP4.84
Rot. Bonds2

About 5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (PubChem CID 129155944) has the molecular formula C17H10F6N4O4 and a molecular weight of 448.28 g/mol. Its IUPAC name is 5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.

Molecular Properties

Compound Name5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
PubChem CID129155944
Molecular FormulaC17H10F6N4O4
Molecular Weight448.28 g/mol
Exact Mass448.06
IUPAC Name5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESO=[N+]([O-])c1cc2c(c(C(F)(F)F)c1)N1Cc3cc([N+](=O)[O-])cc(C(F)(F)F)c3N(C2)C1
InChIInChI=1S/C17H10F6N4O4/c18-16(19,20)12-3-10(26(28)29)1-8-5-24-7-25(14(8)12)6-9-2-11(27(30)31)4-13(15(9)24)17(21,22)23/h1-4H,5-7H2
InChIKeyHSJBTDSPCQURLR-UHFFFAOYSA-N
XLogP4.84
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.28
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-iodo-4-nitro-6-(trifluoromethyl)phenyl]pyrrolidine
CID 168513147
1-[2,4-dinitro-6-(trifluoromethyl)phenyl]piperidin-4-one
CID 11956040
3,11-difluoro-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-difluoro-3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3,11-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;5-methyl-3,11-dinitro-13-(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;3-N,3-N,11-N,11-N-tetramethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-3,11-diamine;3,5,11,13-tetranitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 157490929
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Frequently Asked Questions

What is the IUPAC name of 5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The IUPAC name of 5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (CID 129155944) is 5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.
What is the SMILES notation for 5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The canonical SMILES for 5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is O=[N+]([O-])c1cc2c(c(C(F)(F)F)c1)N1Cc3cc([N+](=O)[O-])cc(C(F)(F)F)c3N(C2)C1.
What is the InChIKey of 5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The InChIKey is HSJBTDSPCQURLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N4O4/c18-16(19,20)12-3-10(26(28)29)1-8-5-24-7-25(14(8)12)6-9-2-11(27(30)31)4-13(15(9)24)17(21,22)23/h1-4H,5-7H2.
What are the key properties of 5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene has a molecular weight of 448.28 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-dinitro-3,11-bis(trifluoromethyl)-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is sourced from PubChem (CID 129155944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).