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

C28H16F4N2O3S — CID 148862664

IUPAC[4-fluoro-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(F)cc1-c1nc2c3ccccc3c3ccccc3c2n1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H16F4N2O3S/c29-17-14-15-24(37-38(35,36)28(30,31)32)23(16-17)27-33-25-21-12-6-4-10-19(21)20-11-5-7-13-22(20)26(25)34(27)18-8-2-1-3-9-18/h1-16H
InChIKeyOZQDXLPHRUJGBE-UHFFFAOYSA-N
MW536.51 g/mol
LogP7.37
Rot. Bonds4

About [4-fluoro-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate

[4-fluoro-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate (PubChem CID 148862664) has the molecular formula C28H16F4N2O3S and a molecular weight of 536.51 g/mol. Its IUPAC name is [4-fluoro-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-fluoro-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate
PubChem CID148862664
Molecular FormulaC28H16F4N2O3S
Molecular Weight536.51 g/mol
Exact Mass536.08
IUPAC Name[4-fluoro-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(F)cc1-c1nc2c3ccccc3c3ccccc3c2n1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H16F4N2O3S/c29-17-14-15-24(37-38(35,36)28(30,31)32)23(16-17)27-33-25-21-12-6-4-10-19(21)20-11-5-7-13-22(20)26(25)34(27)18-8-2-1-3-9-18/h1-16H
InChIKeyOZQDXLPHRUJGBE-UHFFFAOYSA-N
XLogP7.37
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.51
LogP ≤ 57.37
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 [4-fluoro-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-fluoro-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate (CID 148862664) is [4-fluoro-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-fluoro-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-fluoro-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(F)cc1-c1nc2c3ccccc3c3ccccc3c2n1-c1ccccc1)C(F)(F)F.
What is the InChIKey of [4-fluoro-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is OZQDXLPHRUJGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F4N2O3S/c29-17-14-15-24(37-38(35,36)28(30,31)32)23(16-17)27-33-25-21-12-6-4-10-19(21)20-11-5-7-13-22(20)26(25)34(27)18-8-2-1-3-9-18/h1-16H.
What are the key properties of [4-fluoro-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate?
[4-fluoro-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 536.51 g/mol, XLogP of 7.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 148862664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).