6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium

C33H22F4NOS+ — CID 169033866

IUPAC6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium
SMILESCc1cc2c(oc3cc(C(F)(F)F)c(F)cc32)c(-c2c3ccc(-c4cc5ccccc5s4)cc3cc[n+]2C)c1C
InChIInChI=1S/C33H22F4NOS/c1-17-12-24-23-15-26(34)25(33(35,36)37)16-27(23)39-32(24)30(18(17)2)31-22-9-8-21(13-19(22)10-11-38(31)3)29-14-20-6-4-5-7-28(20)40-29/h4-16H,1-3H3/q+1
InChIKeySSZKFVFEWQLQMI-UHFFFAOYSA-N
MW556.60 g/mol
LogP9.89
Rot. Bonds2

About 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium

6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium (PubChem CID 169033866) has the molecular formula C33H22F4NOS+ and a molecular weight of 556.60 g/mol. Its IUPAC name is 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium
PubChem CID169033866
Molecular FormulaC33H22F4NOS+
Molecular Weight556.60 g/mol
Exact Mass556.14
IUPAC Name6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium
SMILESCc1cc2c(oc3cc(C(F)(F)F)c(F)cc32)c(-c2c3ccc(-c4cc5ccccc5s4)cc3cc[n+]2C)c1C
InChIInChI=1S/C33H22F4NOS/c1-17-12-24-23-15-26(34)25(33(35,36)37)16-27(23)39-32(24)30(18(17)2)31-22-9-8-21(13-19(22)10-11-38(31)3)29-14-20-6-4-5-7-28(20)40-29/h4-16H,1-3H3/q+1
InChIKeySSZKFVFEWQLQMI-UHFFFAOYSA-N
XLogP9.89
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium?
The IUPAC name of 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium (CID 169033866) is 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium.
What is the SMILES notation for 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium?
The canonical SMILES for 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium is Cc1cc2c(oc3cc(C(F)(F)F)c(F)cc32)c(-c2c3ccc(-c4cc5ccccc5s4)cc3cc[n+]2C)c1C.
What is the InChIKey of 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium?
The InChIKey is SSZKFVFEWQLQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F4NOS/c1-17-12-24-23-15-26(34)25(33(35,36)37)16-27(23)39-32(24)30(18(17)2)31-22-9-8-21(13-19(22)10-11-38(31)3)29-14-20-6-4-5-7-28(20)40-29/h4-16H,1-3H3/q+1.
What are the key properties of 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium?
6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium has a molecular weight of 556.60 g/mol, XLogP of 9.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium is sourced from PubChem (CID 169033866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).