5-[(E)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;diphenylmethanimine;[4-[(E)-2-[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl]ethenyl]phenyl] trifluoromethanesulfonate

C44H38F6N4O6S2 — CID 163525188

IUPAC5-[(E)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;diphenylmethanimine;[4-[(E)-2-[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl]ethenyl]phenyl] trifluoromethanesulfonate
SMILESCc1cc(/C=C/c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc(OS(=O)(=O)C(F)(F)F)c1.Nc1ccc(/C=C/c2cc(N)cc(N)c2)cc1.[H]N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H12F6O6S2.C14H15N3.C13H11N/c1-11-8-13(10-15(9-11)29-31(26,27)17(21,22)23)3-2-12-4-6-14(7-5-12)28-30(24,25)16(18,19)20;15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h2-10H,1H3;1-9H,15-17H2;1-10,14H/b3-2+;2-1+;
InChIKeyDODFMIHIQDFHRR-UDWUDXARSA-N
MW896.93 g/mol
LogP10.33
Rot. Bonds10

About 5-[(E)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;diphenylmethanimine;[4-[(E)-2-[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl]ethenyl]phenyl] trifluoromethanesulfonate

5-[(E)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;diphenylmethanimine;[4-[(E)-2-[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl]ethenyl]phenyl] trifluoromethanesulfonate (PubChem CID 163525188) has the molecular formula C44H38F6N4O6S2 and a molecular weight of 896.93 g/mol. Its IUPAC name is 5-[(E)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;diphenylmethanimine;[4-[(E)-2-[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl]ethenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name5-[(E)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;diphenylmethanimine;[4-[(E)-2-[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl]ethenyl]phenyl] trifluoromethanesulfonate
PubChem CID163525188
Molecular FormulaC44H38F6N4O6S2
Molecular Weight896.93 g/mol
Exact Mass896.21
IUPAC Name5-[(E)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;diphenylmethanimine;[4-[(E)-2-[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl]ethenyl]phenyl] trifluoromethanesulfonate
SMILESCc1cc(/C=C/c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc(OS(=O)(=O)C(F)(F)F)c1.Nc1ccc(/C=C/c2cc(N)cc(N)c2)cc1.[H]N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H12F6O6S2.C14H15N3.C13H11N/c1-11-8-13(10-15(9-11)29-31(26,27)17(21,22)23)3-2-12-4-6-14(7-5-12)28-30(24,25)16(18,19)20;15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h2-10H,1H3;1-9H,15-17H2;1-10,14H/b3-2+;2-1+;
InChIKeyDODFMIHIQDFHRR-UDWUDXARSA-N
XLogP10.33
TPSA188.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.93
LogP ≤ 510.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;diphenylmethanimine;[4-[(E)-2-[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl]ethenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of 5-[(E)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;diphenylmethanimine;[4-[(E)-2-[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl]ethenyl]phenyl] trifluoromethanesulfonate (CID 163525188) is 5-[(E)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;diphenylmethanimine;[4-[(E)-2-[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl]ethenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for 5-[(E)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;diphenylmethanimine;[4-[(E)-2-[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl]ethenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for 5-[(E)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;diphenylmethanimine;[4-[(E)-2-[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl]ethenyl]phenyl] trifluoromethanesulfonate is Cc1cc(/C=C/c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc(OS(=O)(=O)C(F)(F)F)c1.Nc1ccc(/C=C/c2cc(N)cc(N)c2)cc1.[H]N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-[(E)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;diphenylmethanimine;[4-[(E)-2-[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl]ethenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is DODFMIHIQDFHRR-UDWUDXARSA-N. The full InChI is InChI=1S/C17H12F6O6S2.C14H15N3.C13H11N/c1-11-8-13(10-15(9-11)29-31(26,27)17(21,22)23)3-2-12-4-6-14(7-5-12)28-30(24,25)16(18,19)20;15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h2-10H,1H3;1-9H,15-17H2;1-10,14H/b3-2+;2-1+;.
What are the key properties of 5-[(E)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;diphenylmethanimine;[4-[(E)-2-[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl]ethenyl]phenyl] trifluoromethanesulfonate?
5-[(E)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;diphenylmethanimine;[4-[(E)-2-[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl]ethenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 896.93 g/mol, XLogP of 10.33, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-aminophenyl)ethenyl]benzene-1,3-diamine;diphenylmethanimine;[4-[(E)-2-[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl]ethenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 163525188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).