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

C29H19F3N2O4S — CID 149449923

IUPAC[4-methoxy-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)F)c(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccccc2)c1
InChIInChI=1S/C29H19F3N2O4S/c1-37-19-15-16-25(38-39(35,36)29(30,31)32)24(17-19)28-33-26-22-13-7-5-11-20(22)21-12-6-8-14-23(21)27(26)34(28)18-9-3-2-4-10-18/h2-17H,1H3
InChIKeyYXKRBTNCFIZBSB-UHFFFAOYSA-N
MW548.54 g/mol
LogP7.24
Rot. Bonds5

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

[4-methoxy-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate (PubChem CID 149449923) has the molecular formula C29H19F3N2O4S and a molecular weight of 548.54 g/mol. Its IUPAC name is [4-methoxy-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-methoxy-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate
PubChem CID149449923
Molecular FormulaC29H19F3N2O4S
Molecular Weight548.54 g/mol
Exact Mass548.10
IUPAC Name[4-methoxy-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)F)c(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccccc2)c1
InChIInChI=1S/C29H19F3N2O4S/c1-37-19-15-16-25(38-39(35,36)29(30,31)32)24(17-19)28-33-26-22-13-7-5-11-20(22)21-12-6-8-14-23(21)27(26)34(28)18-9-3-2-4-10-18/h2-17H,1H3
InChIKeyYXKRBTNCFIZBSB-UHFFFAOYSA-N
XLogP7.24
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.54
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxy-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-methoxy-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate (CID 149449923) is [4-methoxy-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-methoxy-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-methoxy-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate is COc1ccc(OS(=O)(=O)C(F)(F)F)c(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccccc2)c1.
What is the InChIKey of [4-methoxy-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is YXKRBTNCFIZBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3N2O4S/c1-37-19-15-16-25(38-39(35,36)29(30,31)32)24(17-19)28-33-26-22-13-7-5-11-20(22)21-12-6-8-14-23(21)27(26)34(28)18-9-3-2-4-10-18/h2-17H,1H3.
What are the key properties of [4-methoxy-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate?
[4-methoxy-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 548.54 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 149449923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).