[2-methyl-6-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate

C29H19F3N2O3S — CID 162605970

IUPAC[2-methyl-6-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate
SMILESCc1cccc(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccccc2)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C29H19F3N2O3S/c1-18-10-9-17-24(27(18)37-38(35,36)29(30,31)32)28-33-25-22-15-7-5-13-20(22)21-14-6-8-16-23(21)26(25)34(28)19-11-3-2-4-12-19/h2-17H,1H3
InChIKeyFESRTUYCAOXCEL-UHFFFAOYSA-N
MW532.54 g/mol
LogP7.54
Rot. Bonds4

About [2-methyl-6-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate

[2-methyl-6-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate (PubChem CID 162605970) has the molecular formula C29H19F3N2O3S and a molecular weight of 532.54 g/mol. Its IUPAC name is [2-methyl-6-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-methyl-6-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate
PubChem CID162605970
Molecular FormulaC29H19F3N2O3S
Molecular Weight532.54 g/mol
Exact Mass532.11
IUPAC Name[2-methyl-6-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate
SMILESCc1cccc(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccccc2)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C29H19F3N2O3S/c1-18-10-9-17-24(27(18)37-38(35,36)29(30,31)32)28-33-25-22-15-7-5-13-20(22)21-14-6-8-16-23(21)26(25)34(28)19-11-3-2-4-12-19/h2-17H,1H3
InChIKeyFESRTUYCAOXCEL-UHFFFAOYSA-N
XLogP7.54
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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 [2-methyl-6-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-methyl-6-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate (CID 162605970) is [2-methyl-6-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-methyl-6-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-methyl-6-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate is Cc1cccc(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccccc2)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-methyl-6-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is FESRTUYCAOXCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3N2O3S/c1-18-10-9-17-24(27(18)37-38(35,36)29(30,31)32)28-33-25-22-15-7-5-13-20(22)21-14-6-8-16-23(21)26(25)34(28)19-11-3-2-4-12-19/h2-17H,1H3.
What are the key properties of [2-methyl-6-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate?
[2-methyl-6-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 532.54 g/mol, XLogP of 7.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 162605970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).