2,5-dimethyl-19-phenyl-9-[2-(trifluoromethyl)phenyl]-12,14,17,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6(11),7,9,13,15,17-heptaene

C30H23F3N4 — CID 129215476

IUPAC2,5-dimethyl-19-phenyl-9-[2-(trifluoromethyl)phenyl]-12,14,17,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6(11),7,9,13,15,17-heptaene
SMILESCC12C=CC1(C)C1N(c3ccccc3)c3nccnc3N1c1cc(-c3ccccc3C(F)(F)F)ccc12
InChIInChI=1S/C30H23F3N4/c1-28-14-15-29(28,2)27-36(20-8-4-3-5-9-20)25-26(35-17-16-34-25)37(27)24-18-19(12-13-23(24)28)21-10-6-7-11-22(21)30(31,32)33/h3-18,27H,1-2H3
InChIKeyOCDLPGCLJYULML-UHFFFAOYSA-N
MW496.54 g/mol
LogP7.63
Rot. Bonds2

About 2,5-dimethyl-19-phenyl-9-[2-(trifluoromethyl)phenyl]-12,14,17,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6(11),7,9,13,15,17-heptaene

2,5-dimethyl-19-phenyl-9-[2-(trifluoromethyl)phenyl]-12,14,17,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6(11),7,9,13,15,17-heptaene (PubChem CID 129215476) has the molecular formula C30H23F3N4 and a molecular weight of 496.54 g/mol. Its IUPAC name is 2,5-dimethyl-19-phenyl-9-[2-(trifluoromethyl)phenyl]-12,14,17,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6(11),7,9,13,15,17-heptaene.

Molecular Properties

Compound Name2,5-dimethyl-19-phenyl-9-[2-(trifluoromethyl)phenyl]-12,14,17,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6(11),7,9,13,15,17-heptaene
PubChem CID129215476
Molecular FormulaC30H23F3N4
Molecular Weight496.54 g/mol
Exact Mass496.19
IUPAC Name2,5-dimethyl-19-phenyl-9-[2-(trifluoromethyl)phenyl]-12,14,17,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6(11),7,9,13,15,17-heptaene
SMILESCC12C=CC1(C)C1N(c3ccccc3)c3nccnc3N1c1cc(-c3ccccc3C(F)(F)F)ccc12
InChIInChI=1S/C30H23F3N4/c1-28-14-15-29(28,2)27-36(20-8-4-3-5-9-20)25-26(35-17-16-34-25)37(27)24-18-19(12-13-23(24)28)21-10-6-7-11-22(21)30(31,32)33/h3-18,27H,1-2H3
InChIKeyOCDLPGCLJYULML-UHFFFAOYSA-N
XLogP7.63
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,5-dimethyl-19-phenyl-9-[2-(trifluoromethyl)phenyl]-12,14,17,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6(11),7,9,13,15,17-heptaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-19-phenyl-9-[2-(trifluoromethyl)phenyl]-12,14,17,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6(11),7,9,13,15,17-heptaene?
The IUPAC name of 2,5-dimethyl-19-phenyl-9-[2-(trifluoromethyl)phenyl]-12,14,17,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6(11),7,9,13,15,17-heptaene (CID 129215476) is 2,5-dimethyl-19-phenyl-9-[2-(trifluoromethyl)phenyl]-12,14,17,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6(11),7,9,13,15,17-heptaene.
What is the SMILES notation for 2,5-dimethyl-19-phenyl-9-[2-(trifluoromethyl)phenyl]-12,14,17,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6(11),7,9,13,15,17-heptaene?
The canonical SMILES for 2,5-dimethyl-19-phenyl-9-[2-(trifluoromethyl)phenyl]-12,14,17,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6(11),7,9,13,15,17-heptaene is CC12C=CC1(C)C1N(c3ccccc3)c3nccnc3N1c1cc(-c3ccccc3C(F)(F)F)ccc12.
What is the InChIKey of 2,5-dimethyl-19-phenyl-9-[2-(trifluoromethyl)phenyl]-12,14,17,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6(11),7,9,13,15,17-heptaene?
The InChIKey is OCDLPGCLJYULML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N4/c1-28-14-15-29(28,2)27-36(20-8-4-3-5-9-20)25-26(35-17-16-34-25)37(27)24-18-19(12-13-23(24)28)21-10-6-7-11-22(21)30(31,32)33/h3-18,27H,1-2H3.
What are the key properties of 2,5-dimethyl-19-phenyl-9-[2-(trifluoromethyl)phenyl]-12,14,17,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6(11),7,9,13,15,17-heptaene?
2,5-dimethyl-19-phenyl-9-[2-(trifluoromethyl)phenyl]-12,14,17,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6(11),7,9,13,15,17-heptaene has a molecular weight of 496.54 g/mol, XLogP of 7.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-19-phenyl-9-[2-(trifluoromethyl)phenyl]-12,14,17,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6(11),7,9,13,15,17-heptaene is sourced from PubChem (CID 129215476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).