[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate

C28H25F3N2O3S — CID 140955272

IUPAC[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate
SMILESCC(C)c1cccc(C(C)C)c1-c1cnc2c3cc(OS(=O)(=O)C(F)(F)F)ccc3c3ccccc3n12
InChIInChI=1S/C28H25F3N2O3S/c1-16(2)19-9-7-10-20(17(3)4)26(19)25-15-32-27-23-14-18(36-37(34,35)28(29,30)31)12-13-21(23)22-8-5-6-11-24(22)33(25)27/h5-17H,1-4H3
InChIKeyZTLKLMADAMJFTJ-UHFFFAOYSA-N
MW526.58 g/mol
LogP7.78
Rot. Bonds5

About [3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate

[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate (PubChem CID 140955272) has the molecular formula C28H25F3N2O3S and a molecular weight of 526.58 g/mol. Its IUPAC name is [3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate
PubChem CID140955272
Molecular FormulaC28H25F3N2O3S
Molecular Weight526.58 g/mol
Exact Mass526.15
IUPAC Name[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate
SMILESCC(C)c1cccc(C(C)C)c1-c1cnc2c3cc(OS(=O)(=O)C(F)(F)F)ccc3c3ccccc3n12
InChIInChI=1S/C28H25F3N2O3S/c1-16(2)19-9-7-10-20(17(3)4)26(19)25-15-32-27-23-14-18(36-37(34,35)28(29,30)31)12-13-21(23)22-8-5-6-11-24(22)33(25)27/h5-17H,1-4H3
InChIKeyZTLKLMADAMJFTJ-UHFFFAOYSA-N
XLogP7.78
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 57.78
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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Related Compounds

4-[1-(4-Fluorophenyl)-2-methylimidazo[4,5-c]quinolin-8-yl]phenol
CID 168287758
6-[[8-Fluoro-6-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]quinoline
CID 122179437
2-(3,4-Dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]imidazo[2,1-a]isoquinoline
CID 51359074
3-[(4-Methoxy-2-methylphenyl)methyl]-2-phenylimidazo[2,1-a]isoquinoline
CID 51359837
2-(4-Fluorophenyl)-3-[(4-methoxy-2-methylphenyl)methyl]imidazo[2,1-a]isoquinoline
CID 51359839
2-(3,4-Dimethoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-a]isoquinoline
CID 51360002
3-[(4-Methoxy-2-methylphenyl)methyl]-2-propylimidazo[2,1-a]isoquinoline
CID 51360029
3-[6-(2,3-Dimethylphenyl)imidazo[1,2-a]pyrazin-3-yl]phenol
CID 155545404
3-[(4-Methoxy-2-methylphenyl)methyl]-2-(4-methylphenyl)imidazo[2,1-a]isoquinoline
CID 51359838
2-Cyclohexyl-3-[(4-methoxy-2-methylphenyl)methyl]imidazo[2,1-a]isoquinoline
CID 51360030
4-[3-[2-(4-Fluorophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]phenol
CID 71699549
1-[(E)-({2-Phenylimidazo[1,2-A]pyridin-8-YL}imino)methyl]naphthalen-2-OL
CID 5179800

Frequently Asked Questions

What is the IUPAC name of [3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate (CID 140955272) is [3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate is CC(C)c1cccc(C(C)C)c1-c1cnc2c3cc(OS(=O)(=O)C(F)(F)F)ccc3c3ccccc3n12.
What is the InChIKey of [3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate?
The InChIKey is ZTLKLMADAMJFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O3S/c1-16(2)19-9-7-10-20(17(3)4)26(19)25-15-32-27-23-14-18(36-37(34,35)28(29,30)31)12-13-21(23)22-8-5-6-11-24(22)33(25)27/h5-17H,1-4H3.
What are the key properties of [3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate?
[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate has a molecular weight of 526.58 g/mol, XLogP of 7.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate is sourced from PubChem (CID 140955272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).