(3-methoxy-6-phenanthren-9-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate

C25H23F3O4SSi — CID 135077121

IUPAC(3-methoxy-6-phenanthren-9-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESCOc1ccc(-c2cc3ccccc3c3ccccc23)c(OS(=O)(=O)C(F)(F)F)c1[Si](C)(C)C
InChIInChI=1S/C25H23F3O4SSi/c1-31-22-14-13-20(23(24(22)34(2,3)4)32-33(29,30)25(26,27)28)21-15-16-9-5-6-10-17(16)18-11-7-8-12-19(18)21/h5-15H,1-4H3
InChIKeyKEFUEQUHOFFKDZ-UHFFFAOYSA-N
MW504.60 g/mol
LogP6.44
Rot. Bonds5

About (3-methoxy-6-phenanthren-9-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate

(3-methoxy-6-phenanthren-9-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate (PubChem CID 135077121) has the molecular formula C25H23F3O4SSi and a molecular weight of 504.60 g/mol. Its IUPAC name is (3-methoxy-6-phenanthren-9-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-methoxy-6-phenanthren-9-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate
PubChem CID135077121
Molecular FormulaC25H23F3O4SSi
Molecular Weight504.60 g/mol
Exact Mass504.10
IUPAC Name(3-methoxy-6-phenanthren-9-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESCOc1ccc(-c2cc3ccccc3c3ccccc23)c(OS(=O)(=O)C(F)(F)F)c1[Si](C)(C)C
InChIInChI=1S/C25H23F3O4SSi/c1-31-22-14-13-20(23(24(22)34(2,3)4)32-33(29,30)25(26,27)28)21-15-16-9-5-6-10-17(16)18-11-7-8-12-19(18)21/h5-15H,1-4H3
InChIKeyKEFUEQUHOFFKDZ-UHFFFAOYSA-N
XLogP6.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.60
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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

2,4,7-Trimethoxyphenanthrene
CID 15693458
[3-(1-Adamantyl)-5-methoxy-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate
CID 162407443
[2-[3-Methoxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]phenyl] trifluoromethanesulfonate
CID 58589894
2'-Methoxy-2-trifluoromethanesulfonyloxy-1,1'-binaphthalene
CID 71533841
3-(Methoxymethoxy)-8-((triisopropylsilyl)ethynyl)naphthalen-1-yl trifluoromethanesulfonate
CID 156645690
(8-Methoxyphenanthren-9-yl) trifluoromethanesulfonate
CID 15466571
[7-Methoxy-1-[7-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 23024166
(3-Methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate
CID 10252223
(5-Methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate
CID 10320577
[3-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate
CID 10580460
[2-(7,8-Dimethoxyphenanthren-1-yl)-5-methoxyphenyl] trifluoromethanesulfonate
CID 10791291
[2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5-methoxyphenyl] trifluoromethanesulfonate
CID 11734717

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-6-phenanthren-9-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The IUPAC name of (3-methoxy-6-phenanthren-9-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate (CID 135077121) is (3-methoxy-6-phenanthren-9-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-methoxy-6-phenanthren-9-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (3-methoxy-6-phenanthren-9-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate is COc1ccc(-c2cc3ccccc3c3ccccc23)c(OS(=O)(=O)C(F)(F)F)c1[Si](C)(C)C.
What is the InChIKey of (3-methoxy-6-phenanthren-9-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The InChIKey is KEFUEQUHOFFKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O4SSi/c1-31-22-14-13-20(23(24(22)34(2,3)4)32-33(29,30)25(26,27)28)21-15-16-9-5-6-10-17(16)18-11-7-8-12-19(18)21/h5-15H,1-4H3.
What are the key properties of (3-methoxy-6-phenanthren-9-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate?
(3-methoxy-6-phenanthren-9-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate has a molecular weight of 504.60 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-6-phenanthren-9-yl-2-trimethylsilylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 135077121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).