[4-(dibenzofuran-2-ylmethyl)-6,7-dimethyl-1-propylisoquinolin-3-yl] trifluoromethanesulfonate

C28H24F3NO4S — CID 88866086

IUPAC[4-(dibenzofuran-2-ylmethyl)-6,7-dimethyl-1-propylisoquinolin-3-yl] trifluoromethanesulfonate
SMILESCCCc1nc(OS(=O)(=O)C(F)(F)F)c(Cc2ccc3oc4ccccc4c3c2)c2cc(C)c(C)cc12
InChIInChI=1S/C28H24F3NO4S/c1-4-7-24-21-13-17(3)16(2)12-20(21)23(27(32-24)36-37(33,34)28(29,30)31)15-18-10-11-26-22(14-18)19-8-5-6-9-25(19)35-26/h5-6,8-14H,4,7,15H2,1-3H3
InChIKeyVELJDTATIHPUPG-UHFFFAOYSA-N
MW527.56 g/mol
LogP7.52
Rot. Bonds6

About [4-(dibenzofuran-2-ylmethyl)-6,7-dimethyl-1-propylisoquinolin-3-yl] trifluoromethanesulfonate

[4-(dibenzofuran-2-ylmethyl)-6,7-dimethyl-1-propylisoquinolin-3-yl] trifluoromethanesulfonate (PubChem CID 88866086) has the molecular formula C28H24F3NO4S and a molecular weight of 527.56 g/mol. Its IUPAC name is [4-(dibenzofuran-2-ylmethyl)-6,7-dimethyl-1-propylisoquinolin-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(dibenzofuran-2-ylmethyl)-6,7-dimethyl-1-propylisoquinolin-3-yl] trifluoromethanesulfonate
PubChem CID88866086
Molecular FormulaC28H24F3NO4S
Molecular Weight527.56 g/mol
Exact Mass527.14
IUPAC Name[4-(dibenzofuran-2-ylmethyl)-6,7-dimethyl-1-propylisoquinolin-3-yl] trifluoromethanesulfonate
SMILESCCCc1nc(OS(=O)(=O)C(F)(F)F)c(Cc2ccc3oc4ccccc4c3c2)c2cc(C)c(C)cc12
InChIInChI=1S/C28H24F3NO4S/c1-4-7-24-21-13-17(3)16(2)12-20(21)23(27(32-24)36-37(33,34)28(29,30)31)15-18-10-11-26-22(14-18)19-8-5-6-9-25(19)35-26/h5-6,8-14H,4,7,15H2,1-3H3
InChIKeyVELJDTATIHPUPG-UHFFFAOYSA-N
XLogP7.52
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.56
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-(dibenzofuran-2-ylmethyl)-6,7-dimethyl-1-propylisoquinolin-3-yl] trifluoromethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-(3-dibenzofuran-2-ylpropyl)-2H-azirine-2-carboxylate
CID 162377128
2-dibenzofuran-2-ylethanol
CID 567048
3-dibenzofuran-2-ylpropanoic acid
CID 2728916
27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21,23,25-tetradecaen-9-yl trifluoromethanesulfonate
CID 166723826
1-(2-ethylphenyl)-2,5-dimethyl-4-(2-methylphenyl)benzene;2-methyldibenzofuran;2-propyldibenzofuran
CID 143904901
4-(dibenzofuran-2-ylmethyl)-6,7-dimethoxy-1-methylisoquinoline;hydrochloride
CID 74539561
(6-ethyl-4-methylquinolin-2-yl) trifluoromethanesulfonate
CID 58219895
ethyl 2-dibenzofuran-2-yl-2,2-difluoroacetate
CID 177468508
(2-propanoylquinolin-4-yl) trifluoromethanesulfonate
CID 126648425
[5-(N-dibenzofuran-2-yl-4-naphthalen-1-ylanilino)-2-(N-phenylanilino)phenyl] trifluoromethanesulfonate
CID 122634297
(8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate
CID 134471977
6,18-dipropyl-10,14-dioxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
CID 132605895

Frequently Asked Questions

What is the IUPAC name of [4-(dibenzofuran-2-ylmethyl)-6,7-dimethyl-1-propylisoquinolin-3-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(dibenzofuran-2-ylmethyl)-6,7-dimethyl-1-propylisoquinolin-3-yl] trifluoromethanesulfonate (CID 88866086) is [4-(dibenzofuran-2-ylmethyl)-6,7-dimethyl-1-propylisoquinolin-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(dibenzofuran-2-ylmethyl)-6,7-dimethyl-1-propylisoquinolin-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(dibenzofuran-2-ylmethyl)-6,7-dimethyl-1-propylisoquinolin-3-yl] trifluoromethanesulfonate is CCCc1nc(OS(=O)(=O)C(F)(F)F)c(Cc2ccc3oc4ccccc4c3c2)c2cc(C)c(C)cc12.
What is the InChIKey of [4-(dibenzofuran-2-ylmethyl)-6,7-dimethyl-1-propylisoquinolin-3-yl] trifluoromethanesulfonate?
The InChIKey is VELJDTATIHPUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO4S/c1-4-7-24-21-13-17(3)16(2)12-20(21)23(27(32-24)36-37(33,34)28(29,30)31)15-18-10-11-26-22(14-18)19-8-5-6-9-25(19)35-26/h5-6,8-14H,4,7,15H2,1-3H3.
What are the key properties of [4-(dibenzofuran-2-ylmethyl)-6,7-dimethyl-1-propylisoquinolin-3-yl] trifluoromethanesulfonate?
[4-(dibenzofuran-2-ylmethyl)-6,7-dimethyl-1-propylisoquinolin-3-yl] trifluoromethanesulfonate has a molecular weight of 527.56 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dibenzofuran-2-ylmethyl)-6,7-dimethyl-1-propylisoquinolin-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 88866086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).