3,6-bis(4-methylpiperazin-1-yl)-11-(trifluoromethyl)phenanthro[9,10-b]quinoxaline

C31H31F3N6 — CID 166627599

IUPAC3,6-bis(4-methylpiperazin-1-yl)-11-(trifluoromethyl)phenanthro[9,10-b]quinoxaline
SMILESCN1CCN(c2ccc3c(c2)c2cc(N4CCN(C)CC4)ccc2c2nc4cc(C(F)(F)F)ccc4nc32)CC1
InChIInChI=1S/C31H31F3N6/c1-37-9-13-39(14-10-37)21-4-6-23-25(18-21)26-19-22(40-15-11-38(2)12-16-40)5-7-24(26)30-29(23)35-27-8-3-20(31(32,33)34)17-28(27)36-30/h3-8,17-19H,9-16H2,1-2H3
InChIKeyLKICCQJIFNALGC-UHFFFAOYSA-N
MW544.63 g/mol
LogP5.61
Rot. Bonds2

About 3,6-bis(4-methylpiperazin-1-yl)-11-(trifluoromethyl)phenanthro[9,10-b]quinoxaline

3,6-bis(4-methylpiperazin-1-yl)-11-(trifluoromethyl)phenanthro[9,10-b]quinoxaline (PubChem CID 166627599) has the molecular formula C31H31F3N6 and a molecular weight of 544.63 g/mol. Its IUPAC name is 3,6-bis(4-methylpiperazin-1-yl)-11-(trifluoromethyl)phenanthro[9,10-b]quinoxaline.

Molecular Properties

Compound Name3,6-bis(4-methylpiperazin-1-yl)-11-(trifluoromethyl)phenanthro[9,10-b]quinoxaline
PubChem CID166627599
Molecular FormulaC31H31F3N6
Molecular Weight544.63 g/mol
Exact Mass544.26
IUPAC Name3,6-bis(4-methylpiperazin-1-yl)-11-(trifluoromethyl)phenanthro[9,10-b]quinoxaline
SMILESCN1CCN(c2ccc3c(c2)c2cc(N4CCN(C)CC4)ccc2c2nc4cc(C(F)(F)F)ccc4nc32)CC1
InChIInChI=1S/C31H31F3N6/c1-37-9-13-39(14-10-37)21-4-6-23-25(18-21)26-19-22(40-15-11-38(2)12-16-40)5-7-24(26)30-29(23)35-27-8-3-20(31(32,33)34)17-28(27)36-30/h3-8,17-19H,9-16H2,1-2H3
InChIKeyLKICCQJIFNALGC-UHFFFAOYSA-N
XLogP5.61
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,6-bis(4-methylpiperazin-1-yl)-11-(trifluoromethyl)phenanthro[9,10-b]quinoxaline 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 3,6-bis(4-methylpiperazin-1-yl)-11-(trifluoromethyl)phenanthro[9,10-b]quinoxaline?
The IUPAC name of 3,6-bis(4-methylpiperazin-1-yl)-11-(trifluoromethyl)phenanthro[9,10-b]quinoxaline (CID 166627599) is 3,6-bis(4-methylpiperazin-1-yl)-11-(trifluoromethyl)phenanthro[9,10-b]quinoxaline.
What is the SMILES notation for 3,6-bis(4-methylpiperazin-1-yl)-11-(trifluoromethyl)phenanthro[9,10-b]quinoxaline?
The canonical SMILES for 3,6-bis(4-methylpiperazin-1-yl)-11-(trifluoromethyl)phenanthro[9,10-b]quinoxaline is CN1CCN(c2ccc3c(c2)c2cc(N4CCN(C)CC4)ccc2c2nc4cc(C(F)(F)F)ccc4nc32)CC1.
What is the InChIKey of 3,6-bis(4-methylpiperazin-1-yl)-11-(trifluoromethyl)phenanthro[9,10-b]quinoxaline?
The InChIKey is LKICCQJIFNALGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6/c1-37-9-13-39(14-10-37)21-4-6-23-25(18-21)26-19-22(40-15-11-38(2)12-16-40)5-7-24(26)30-29(23)35-27-8-3-20(31(32,33)34)17-28(27)36-30/h3-8,17-19H,9-16H2,1-2H3.
What are the key properties of 3,6-bis(4-methylpiperazin-1-yl)-11-(trifluoromethyl)phenanthro[9,10-b]quinoxaline?
3,6-bis(4-methylpiperazin-1-yl)-11-(trifluoromethyl)phenanthro[9,10-b]quinoxaline has a molecular weight of 544.63 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-methylpiperazin-1-yl)-11-(trifluoromethyl)phenanthro[9,10-b]quinoxaline is sourced from PubChem (CID 166627599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).