2,9-bis[4-(trifluoromethyl)phenyl]-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene

C26H12F6N4 — CID 86704332

IUPAC2,9-bis[4-(trifluoromethyl)phenyl]-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene
SMILESFC(F)(F)c1ccc(-c2cc3ncnc4c(-c5ccc(C(F)(F)F)cc5)cc5ncnc2c5c34)cc1
InChIInChI=1S/C26H12F6N4/c27-25(28,29)15-5-1-13(2-6-15)17-9-19-22-21-20(34-11-35-23(17)21)10-18(24(22)36-12-33-19)14-3-7-16(8-4-14)26(30,31)32/h1-12H
InChIKeyFCATUDKTKOSELM-UHFFFAOYSA-N
MW494.40 g/mol
LogP7.54
Rot. Bonds2

About 2,9-bis[4-(trifluoromethyl)phenyl]-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene

2,9-bis[4-(trifluoromethyl)phenyl]-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene (PubChem CID 86704332) has the molecular formula C26H12F6N4 and a molecular weight of 494.40 g/mol. Its IUPAC name is 2,9-bis[4-(trifluoromethyl)phenyl]-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene.

Molecular Properties

Compound Name2,9-bis[4-(trifluoromethyl)phenyl]-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene
PubChem CID86704332
Molecular FormulaC26H12F6N4
Molecular Weight494.40 g/mol
Exact Mass494.10
IUPAC Name2,9-bis[4-(trifluoromethyl)phenyl]-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene
SMILESFC(F)(F)c1ccc(-c2cc3ncnc4c(-c5ccc(C(F)(F)F)cc5)cc5ncnc2c5c34)cc1
InChIInChI=1S/C26H12F6N4/c27-25(28,29)15-5-1-13(2-6-15)17-9-19-22-21-20(34-11-35-23(17)21)10-18(24(22)36-12-33-19)14-3-7-16(8-4-14)26(30,31)32/h1-12H
InChIKeyFCATUDKTKOSELM-UHFFFAOYSA-N
XLogP7.54
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.40
LogP ≤ 57.54
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,9-bis[4-(trifluoromethyl)phenyl]-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?
The IUPAC name of 2,9-bis[4-(trifluoromethyl)phenyl]-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene (CID 86704332) is 2,9-bis[4-(trifluoromethyl)phenyl]-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene.
What is the SMILES notation for 2,9-bis[4-(trifluoromethyl)phenyl]-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?
The canonical SMILES for 2,9-bis[4-(trifluoromethyl)phenyl]-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene is FC(F)(F)c1ccc(-c2cc3ncnc4c(-c5ccc(C(F)(F)F)cc5)cc5ncnc2c5c34)cc1.
What is the InChIKey of 2,9-bis[4-(trifluoromethyl)phenyl]-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?
The InChIKey is FCATUDKTKOSELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12F6N4/c27-25(28,29)15-5-1-13(2-6-15)17-9-19-22-21-20(34-11-35-23(17)21)10-18(24(22)36-12-33-19)14-3-7-16(8-4-14)26(30,31)32/h1-12H.
What are the key properties of 2,9-bis[4-(trifluoromethyl)phenyl]-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene?
2,9-bis[4-(trifluoromethyl)phenyl]-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene has a molecular weight of 494.40 g/mol, XLogP of 7.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis[4-(trifluoromethyl)phenyl]-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene is sourced from PubChem (CID 86704332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).