[3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate

C25H19F3N2O3S — CID 140953419

IUPAC[3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate
SMILESCc1cc(C)c(-c2cnc3c4cc(OS(=O)(=O)C(F)(F)F)ccc4c4ccccc4n23)c(C)c1
InChIInChI=1S/C25H19F3N2O3S/c1-14-10-15(2)23(16(3)11-14)22-13-29-24-20-12-17(33-34(31,32)25(26,27)28)8-9-18(20)19-6-4-5-7-21(19)30(22)24/h4-13H,1-3H3
InChIKeyZKVOQRDNGDQJPQ-UHFFFAOYSA-N
MW484.50 g/mol
LogP6.46
Rot. Bonds3

About [3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate

[3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate (PubChem CID 140953419) has the molecular formula C25H19F3N2O3S and a molecular weight of 484.50 g/mol. Its IUPAC name is [3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate
PubChem CID140953419
Molecular FormulaC25H19F3N2O3S
Molecular Weight484.50 g/mol
Exact Mass484.11
IUPAC Name[3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate
SMILESCc1cc(C)c(-c2cnc3c4cc(OS(=O)(=O)C(F)(F)F)ccc4c4ccccc4n23)c(C)c1
InChIInChI=1S/C25H19F3N2O3S/c1-14-10-15(2)23(16(3)11-14)22-13-29-24-20-12-17(33-34(31,32)25(26,27)28)8-9-18(20)19-6-4-5-7-21(19)30(22)24/h4-13H,1-3H3
InChIKeyZKVOQRDNGDQJPQ-UHFFFAOYSA-N
XLogP6.46
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.50
LogP ≤ 56.46
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

9-imidazo[1,2-f]phenanthridin-11-yloxy-3-(2,4,6-trimethylphenyl)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 140950385
10-benzyl-3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridine
CID 59358314
(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl) trifluoromethanesulfonate
CID 87410305
3,16-bis(2,6-dimethylphenyl)-9-[3-(2,6-dimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 154610768
3-(2,6-dibromophenyl)-11-methoxyimidazo[1,2-f]phenanthridine
CID 70654518
12-pyridin-2-yl-10-[3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-[1]benzothiolo[3,2-a]carbazole
CID 140952983
3-(2,3,4,5,6-pentamethylphenyl)imidazo[1,2-f]phenanthridine
CID 58162799
3-(2,6-dimethylphenyl)-11-[5-(2,6-dimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxyimidazo[1,2-f]phenanthridine
CID 154610637
11-(12H-imidazo[1,2-f]phenanthridin-12-id-11-yloxy)-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;11-imidazo[1,2-f]phenanthridin-11-yloxy-3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridine;platinum(2+);potassiopotassium;tetrachloroplatinum
CID 158347481
(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-10-yl) trifluoromethanesulfonate
CID 147570351
3-(2,6-dimethylphenyl)-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 140948574
3,6-bis(2,6-dimethylphenyl)-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine
CID 154611519

Frequently Asked Questions

What is the IUPAC name of [3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate (CID 140953419) is [3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate is Cc1cc(C)c(-c2cnc3c4cc(OS(=O)(=O)C(F)(F)F)ccc4c4ccccc4n23)c(C)c1.
What is the InChIKey of [3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate?
The InChIKey is ZKVOQRDNGDQJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O3S/c1-14-10-15(2)23(16(3)11-14)22-13-29-24-20-12-17(33-34(31,32)25(26,27)28)8-9-18(20)19-6-4-5-7-21(19)30(22)24/h4-13H,1-3H3.
What are the key properties of [3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate?
[3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate has a molecular weight of 484.50 g/mol, XLogP of 6.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl] trifluoromethanesulfonate is sourced from PubChem (CID 140953419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).