7-(3-nitrophenyl)-11-phenyl-13-(trifluoromethyl)-3,4,5,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene

C20H10F3N7O2 — CID 139220102

IUPAC7-(3-nitrophenyl)-11-phenyl-13-(trifluoromethyl)-3,4,5,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene
SMILESO=[N+]([O-])c1cccc(-c2nc3nc(-c4ccccc4)cc(C(F)(F)F)c3c3nnnn23)c1
InChIInChI=1S/C20H10F3N7O2/c21-20(22,23)14-10-15(11-5-2-1-3-6-11)24-17-16(14)19-26-27-28-29(19)18(25-17)12-7-4-8-13(9-12)30(31)32/h1-10H
InChIKeyUQNBUSHDEUOKQG-UHFFFAOYSA-N
MW437.34 g/mol
LogP4.33
Rot. Bonds3

About 7-(3-nitrophenyl)-11-phenyl-13-(trifluoromethyl)-3,4,5,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene

7-(3-nitrophenyl)-11-phenyl-13-(trifluoromethyl)-3,4,5,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene (PubChem CID 139220102) has the molecular formula C20H10F3N7O2 and a molecular weight of 437.34 g/mol. Its IUPAC name is 7-(3-nitrophenyl)-11-phenyl-13-(trifluoromethyl)-3,4,5,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene.

Molecular Properties

Compound Name7-(3-nitrophenyl)-11-phenyl-13-(trifluoromethyl)-3,4,5,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene
PubChem CID139220102
Molecular FormulaC20H10F3N7O2
Molecular Weight437.34 g/mol
Exact Mass437.08
IUPAC Name7-(3-nitrophenyl)-11-phenyl-13-(trifluoromethyl)-3,4,5,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene
SMILESO=[N+]([O-])c1cccc(-c2nc3nc(-c4ccccc4)cc(C(F)(F)F)c3c3nnnn23)c1
InChIInChI=1S/C20H10F3N7O2/c21-20(22,23)14-10-15(11-5-2-1-3-6-11)24-17-16(14)19-26-27-28-29(19)18(25-17)12-7-4-8-13(9-12)30(31)32/h1-10H
InChIKeyUQNBUSHDEUOKQG-UHFFFAOYSA-N
XLogP4.33
TPSA112.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-nitrophenyl)-11-phenyl-13-(trifluoromethyl)-3,4,5,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
The IUPAC name of 7-(3-nitrophenyl)-11-phenyl-13-(trifluoromethyl)-3,4,5,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene (CID 139220102) is 7-(3-nitrophenyl)-11-phenyl-13-(trifluoromethyl)-3,4,5,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene.
What is the SMILES notation for 7-(3-nitrophenyl)-11-phenyl-13-(trifluoromethyl)-3,4,5,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
The canonical SMILES for 7-(3-nitrophenyl)-11-phenyl-13-(trifluoromethyl)-3,4,5,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene is O=[N+]([O-])c1cccc(-c2nc3nc(-c4ccccc4)cc(C(F)(F)F)c3c3nnnn23)c1.
What is the InChIKey of 7-(3-nitrophenyl)-11-phenyl-13-(trifluoromethyl)-3,4,5,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
The InChIKey is UQNBUSHDEUOKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F3N7O2/c21-20(22,23)14-10-15(11-5-2-1-3-6-11)24-17-16(14)19-26-27-28-29(19)18(25-17)12-7-4-8-13(9-12)30(31)32/h1-10H.
What are the key properties of 7-(3-nitrophenyl)-11-phenyl-13-(trifluoromethyl)-3,4,5,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
7-(3-nitrophenyl)-11-phenyl-13-(trifluoromethyl)-3,4,5,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene has a molecular weight of 437.34 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-nitrophenyl)-11-phenyl-13-(trifluoromethyl)-3,4,5,6,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene is sourced from PubChem (CID 139220102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).