2,6-dimethyl-N-[(Z)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]indazol-7-yl]methylideneamino]aniline

C27H21F3N4O — CID 150662541

IUPAC2,6-dimethyl-N-[(Z)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]indazol-7-yl]methylideneamino]aniline
SMILESCc1cccc(C)c1N/N=C\c1ccc2c(ccc3c2cnn3-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C27H21F3N4O/c1-17-4-3-5-18(2)26(17)33-31-15-19-6-12-23-20(14-19)7-13-25-24(23)16-32-34(25)21-8-10-22(11-9-21)35-27(28,29)30/h3-16,33H,1-2H3/b31-15-
InChIKeyJEELXYJSLFLYRL-BVMLUPFRSA-N
MW474.49 g/mol
LogP7.14
Rot. Bonds5

About 2,6-dimethyl-N-[(Z)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]indazol-7-yl]methylideneamino]aniline

2,6-dimethyl-N-[(Z)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]indazol-7-yl]methylideneamino]aniline (PubChem CID 150662541) has the molecular formula C27H21F3N4O and a molecular weight of 474.49 g/mol. Its IUPAC name is 2,6-dimethyl-N-[(Z)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]indazol-7-yl]methylideneamino]aniline.

Molecular Properties

Compound Name2,6-dimethyl-N-[(Z)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]indazol-7-yl]methylideneamino]aniline
PubChem CID150662541
Molecular FormulaC27H21F3N4O
Molecular Weight474.49 g/mol
Exact Mass474.17
IUPAC Name2,6-dimethyl-N-[(Z)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]indazol-7-yl]methylideneamino]aniline
SMILESCc1cccc(C)c1N/N=C\c1ccc2c(ccc3c2cnn3-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C27H21F3N4O/c1-17-4-3-5-18(2)26(17)33-31-15-19-6-12-23-20(14-19)7-13-25-24(23)16-32-34(25)21-8-10-22(11-9-21)35-27(28,29)30/h3-16,33H,1-2H3/b31-15-
InChIKeyJEELXYJSLFLYRL-BVMLUPFRSA-N
XLogP7.14
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,6-dimethyl-N-[(Z)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]indazol-7-yl]methylideneamino]aniline 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 2,6-dimethyl-N-[(Z)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]indazol-7-yl]methylideneamino]aniline?
The IUPAC name of 2,6-dimethyl-N-[(Z)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]indazol-7-yl]methylideneamino]aniline (CID 150662541) is 2,6-dimethyl-N-[(Z)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]indazol-7-yl]methylideneamino]aniline.
What is the SMILES notation for 2,6-dimethyl-N-[(Z)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]indazol-7-yl]methylideneamino]aniline?
The canonical SMILES for 2,6-dimethyl-N-[(Z)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]indazol-7-yl]methylideneamino]aniline is Cc1cccc(C)c1N/N=C\c1ccc2c(ccc3c2cnn3-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 2,6-dimethyl-N-[(Z)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]indazol-7-yl]methylideneamino]aniline?
The InChIKey is JEELXYJSLFLYRL-BVMLUPFRSA-N. The full InChI is InChI=1S/C27H21F3N4O/c1-17-4-3-5-18(2)26(17)33-31-15-19-6-12-23-20(14-19)7-13-25-24(23)16-32-34(25)21-8-10-22(11-9-21)35-27(28,29)30/h3-16,33H,1-2H3/b31-15-.
What are the key properties of 2,6-dimethyl-N-[(Z)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]indazol-7-yl]methylideneamino]aniline?
2,6-dimethyl-N-[(Z)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]indazol-7-yl]methylideneamino]aniline has a molecular weight of 474.49 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[(Z)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]indazol-7-yl]methylideneamino]aniline is sourced from PubChem (CID 150662541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).