2-[[4-(trifluoromethyl)phenyl]iminohydrazinylidene]-1,3-bis(2,4,6-trimethylphenyl)benzo[f]benzimidazole-4,9-dione

C36H30F3N5O2 — CID 53255044

IUPAC2-[[4-(trifluoromethyl)phenyl]iminohydrazinylidene]-1,3-bis(2,4,6-trimethylphenyl)benzo[f]benzimidazole-4,9-dione
SMILESCc1cc(C)c(-n2c3c(n(-c4c(C)cc(C)cc4C)c2=N/N=N/c2ccc(C(F)(F)F)cc2)C(=O)c2ccccc2C3=O)c(C)c1
InChIInChI=1S/C36H30F3N5O2/c1-19-15-21(3)29(22(4)16-19)43-31-32(34(46)28-10-8-7-9-27(28)33(31)45)44(30-23(5)17-20(2)18-24(30)6)35(43)41-42-40-26-13-11-25(12-14-26)36(37,38)39/h7-18H,1-6H3/b42-40+
InChIKeyKMULNDGCYULAKJ-MZBAEZDSSA-N
MW621.66 g/mol
LogP8.51
Rot. Bonds4

About 2-[[4-(trifluoromethyl)phenyl]iminohydrazinylidene]-1,3-bis(2,4,6-trimethylphenyl)benzo[f]benzimidazole-4,9-dione

2-[[4-(trifluoromethyl)phenyl]iminohydrazinylidene]-1,3-bis(2,4,6-trimethylphenyl)benzo[f]benzimidazole-4,9-dione (PubChem CID 53255044) has the molecular formula C36H30F3N5O2 and a molecular weight of 621.66 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)phenyl]iminohydrazinylidene]-1,3-bis(2,4,6-trimethylphenyl)benzo[f]benzimidazole-4,9-dione.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)phenyl]iminohydrazinylidene]-1,3-bis(2,4,6-trimethylphenyl)benzo[f]benzimidazole-4,9-dione
PubChem CID53255044
Molecular FormulaC36H30F3N5O2
Molecular Weight621.66 g/mol
Exact Mass621.24
IUPAC Name2-[[4-(trifluoromethyl)phenyl]iminohydrazinylidene]-1,3-bis(2,4,6-trimethylphenyl)benzo[f]benzimidazole-4,9-dione
SMILESCc1cc(C)c(-n2c3c(n(-c4c(C)cc(C)cc4C)c2=N/N=N/c2ccc(C(F)(F)F)cc2)C(=O)c2ccccc2C3=O)c(C)c1
InChIInChI=1S/C36H30F3N5O2/c1-19-15-21(3)29(22(4)16-19)43-31-32(34(46)28-10-8-7-9-27(28)33(31)45)44(30-23(5)17-20(2)18-24(30)6)35(43)41-42-40-26-13-11-25(12-14-26)36(37,38)39/h7-18H,1-6H3/b42-40+
InChIKeyKMULNDGCYULAKJ-MZBAEZDSSA-N
XLogP8.51
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.66
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)phenyl]iminohydrazinylidene]-1,3-bis(2,4,6-trimethylphenyl)benzo[f]benzimidazole-4,9-dione?
The IUPAC name of 2-[[4-(trifluoromethyl)phenyl]iminohydrazinylidene]-1,3-bis(2,4,6-trimethylphenyl)benzo[f]benzimidazole-4,9-dione (CID 53255044) is 2-[[4-(trifluoromethyl)phenyl]iminohydrazinylidene]-1,3-bis(2,4,6-trimethylphenyl)benzo[f]benzimidazole-4,9-dione.
What is the SMILES notation for 2-[[4-(trifluoromethyl)phenyl]iminohydrazinylidene]-1,3-bis(2,4,6-trimethylphenyl)benzo[f]benzimidazole-4,9-dione?
The canonical SMILES for 2-[[4-(trifluoromethyl)phenyl]iminohydrazinylidene]-1,3-bis(2,4,6-trimethylphenyl)benzo[f]benzimidazole-4,9-dione is Cc1cc(C)c(-n2c3c(n(-c4c(C)cc(C)cc4C)c2=N/N=N/c2ccc(C(F)(F)F)cc2)C(=O)c2ccccc2C3=O)c(C)c1.
What is the InChIKey of 2-[[4-(trifluoromethyl)phenyl]iminohydrazinylidene]-1,3-bis(2,4,6-trimethylphenyl)benzo[f]benzimidazole-4,9-dione?
The InChIKey is KMULNDGCYULAKJ-MZBAEZDSSA-N. The full InChI is InChI=1S/C36H30F3N5O2/c1-19-15-21(3)29(22(4)16-19)43-31-32(34(46)28-10-8-7-9-27(28)33(31)45)44(30-23(5)17-20(2)18-24(30)6)35(43)41-42-40-26-13-11-25(12-14-26)36(37,38)39/h7-18H,1-6H3/b42-40+.
What are the key properties of 2-[[4-(trifluoromethyl)phenyl]iminohydrazinylidene]-1,3-bis(2,4,6-trimethylphenyl)benzo[f]benzimidazole-4,9-dione?
2-[[4-(trifluoromethyl)phenyl]iminohydrazinylidene]-1,3-bis(2,4,6-trimethylphenyl)benzo[f]benzimidazole-4,9-dione has a molecular weight of 621.66 g/mol, XLogP of 8.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)phenyl]iminohydrazinylidene]-1,3-bis(2,4,6-trimethylphenyl)benzo[f]benzimidazole-4,9-dione is sourced from PubChem (CID 53255044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).