4,9,14-tris[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene

C30H15F9N6 — CID 58831193

IUPAC4,9,14-tris[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene
SMILESFC(F)(F)c1ccc(-c2cc3n(n2)c2cc(-c4ccc(C(F)(F)F)cc4)nn2c2cc(-c4ccc(C(F)(F)F)cc4)nn32)cc1
InChIInChI=1S/C30H15F9N6/c31-28(32,33)19-7-1-16(2-8-19)22-13-25-43(40-22)26-14-23(17-3-9-20(10-4-17)29(34,35)36)42-45(26)27-15-24(41-44(25)27)18-5-11-21(12-6-18)30(37,38)39/h1-15H
InChIKeyUWHCNGRJBBCROK-UHFFFAOYSA-N
MW630.47 g/mol
LogP8.69
Rot. Bonds3

About 4,9,14-tris[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene

4,9,14-tris[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene (PubChem CID 58831193) has the molecular formula C30H15F9N6 and a molecular weight of 630.47 g/mol. Its IUPAC name is 4,9,14-tris[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene.

Molecular Properties

Compound Name4,9,14-tris[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene
PubChem CID58831193
Molecular FormulaC30H15F9N6
Molecular Weight630.47 g/mol
Exact Mass630.12
IUPAC Name4,9,14-tris[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene
SMILESFC(F)(F)c1ccc(-c2cc3n(n2)c2cc(-c4ccc(C(F)(F)F)cc4)nn2c2cc(-c4ccc(C(F)(F)F)cc4)nn32)cc1
InChIInChI=1S/C30H15F9N6/c31-28(32,33)19-7-1-16(2-8-19)22-13-25-43(40-22)26-14-23(17-3-9-20(10-4-17)29(34,35)36)42-45(26)27-15-24(41-44(25)27)18-5-11-21(12-6-18)30(37,38)39/h1-15H
InChIKeyUWHCNGRJBBCROK-UHFFFAOYSA-N
XLogP8.69
TPSA51.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.47
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,9,14-tris[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9,14-tris[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene?
The IUPAC name of 4,9,14-tris[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene (CID 58831193) is 4,9,14-tris[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene.
What is the SMILES notation for 4,9,14-tris[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene?
The canonical SMILES for 4,9,14-tris[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene is FC(F)(F)c1ccc(-c2cc3n(n2)c2cc(-c4ccc(C(F)(F)F)cc4)nn2c2cc(-c4ccc(C(F)(F)F)cc4)nn32)cc1.
What is the InChIKey of 4,9,14-tris[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene?
The InChIKey is UWHCNGRJBBCROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15F9N6/c31-28(32,33)19-7-1-16(2-8-19)22-13-25-43(40-22)26-14-23(17-3-9-20(10-4-17)29(34,35)36)42-45(26)27-15-24(41-44(25)27)18-5-11-21(12-6-18)30(37,38)39/h1-15H.
What are the key properties of 4,9,14-tris[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene?
4,9,14-tris[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene has a molecular weight of 630.47 g/mol, XLogP of 8.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,14-tris[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene is sourced from PubChem (CID 58831193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).