7-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-3,6-dimethyl-2-[4-(2-methylpropyl)phenyl]thieno[2,3-c]pyridin-6-ium

C34H30F4NOS+ — CID 169033870

IUPAC7-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-3,6-dimethyl-2-[4-(2-methylpropyl)phenyl]thieno[2,3-c]pyridin-6-ium
SMILESCc1cc2c(oc3cc(F)c(C(F)(F)F)cc32)c(-c2c3sc(-c4ccc(CC(C)C)cc4)c(C)c3cc[n+]2C)c1C
InChIInChI=1S/C34H30F4NOS/c1-17(2)13-21-7-9-22(10-8-21)32-20(5)23-11-12-39(6)30(33(23)41-32)29-19(4)18(3)14-25-24-15-26(34(36,37)38)27(35)16-28(24)40-31(25)29/h7-12,14-17H,13H2,1-6H3/q+1
InChIKeyFHVKTUATCPCWAO-UHFFFAOYSA-N
MW576.68 g/mol
LogP10.24
Rot. Bonds4

About 7-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-3,6-dimethyl-2-[4-(2-methylpropyl)phenyl]thieno[2,3-c]pyridin-6-ium

7-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-3,6-dimethyl-2-[4-(2-methylpropyl)phenyl]thieno[2,3-c]pyridin-6-ium (PubChem CID 169033870) has the molecular formula C34H30F4NOS+ and a molecular weight of 576.68 g/mol. Its IUPAC name is 7-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-3,6-dimethyl-2-[4-(2-methylpropyl)phenyl]thieno[2,3-c]pyridin-6-ium.

Molecular Properties

Compound Name7-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-3,6-dimethyl-2-[4-(2-methylpropyl)phenyl]thieno[2,3-c]pyridin-6-ium
PubChem CID169033870
Molecular FormulaC34H30F4NOS+
Molecular Weight576.68 g/mol
Exact Mass576.20
IUPAC Name7-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-3,6-dimethyl-2-[4-(2-methylpropyl)phenyl]thieno[2,3-c]pyridin-6-ium
SMILESCc1cc2c(oc3cc(F)c(C(F)(F)F)cc32)c(-c2c3sc(-c4ccc(CC(C)C)cc4)c(C)c3cc[n+]2C)c1C
InChIInChI=1S/C34H30F4NOS/c1-17(2)13-21-7-9-22(10-8-21)32-20(5)23-11-12-39(6)30(33(23)41-32)29-19(4)18(3)14-25-24-15-26(34(36,37)38)27(35)16-28(24)40-31(25)29/h7-12,14-17H,13H2,1-6H3/q+1
InChIKeyFHVKTUATCPCWAO-UHFFFAOYSA-N
XLogP10.24
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-3,6-dimethyl-2-[4-(2-methylpropyl)phenyl]thieno[2,3-c]pyridin-6-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-(2-Ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102583652
4-[4-[2-(2-Ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102583654
1-(2,4-Difluorophenyl)-3-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474298
1-[3-Fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one
CID 58474760
4-(4-Fluorophenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123192424
5-[4-Fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123195423
4-[4-Fluoro-3,5-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123231826
4-(4-Fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123267430
4-[4-Fluoro-3-(2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123658201
4-(4-Fluoro-3-prop-2-enylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123803089
5-(4-Fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123894791
5-(4-Fluorophenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 123895174

Frequently Asked Questions

What is the IUPAC name of 7-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-3,6-dimethyl-2-[4-(2-methylpropyl)phenyl]thieno[2,3-c]pyridin-6-ium?
The IUPAC name of 7-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-3,6-dimethyl-2-[4-(2-methylpropyl)phenyl]thieno[2,3-c]pyridin-6-ium (CID 169033870) is 7-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-3,6-dimethyl-2-[4-(2-methylpropyl)phenyl]thieno[2,3-c]pyridin-6-ium.
What is the SMILES notation for 7-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-3,6-dimethyl-2-[4-(2-methylpropyl)phenyl]thieno[2,3-c]pyridin-6-ium?
The canonical SMILES for 7-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-3,6-dimethyl-2-[4-(2-methylpropyl)phenyl]thieno[2,3-c]pyridin-6-ium is Cc1cc2c(oc3cc(F)c(C(F)(F)F)cc32)c(-c2c3sc(-c4ccc(CC(C)C)cc4)c(C)c3cc[n+]2C)c1C.
What is the InChIKey of 7-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-3,6-dimethyl-2-[4-(2-methylpropyl)phenyl]thieno[2,3-c]pyridin-6-ium?
The InChIKey is FHVKTUATCPCWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F4NOS/c1-17(2)13-21-7-9-22(10-8-21)32-20(5)23-11-12-39(6)30(33(23)41-32)29-19(4)18(3)14-25-24-15-26(34(36,37)38)27(35)16-28(24)40-31(25)29/h7-12,14-17H,13H2,1-6H3/q+1.
What are the key properties of 7-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-3,6-dimethyl-2-[4-(2-methylpropyl)phenyl]thieno[2,3-c]pyridin-6-ium?
7-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-3,6-dimethyl-2-[4-(2-methylpropyl)phenyl]thieno[2,3-c]pyridin-6-ium has a molecular weight of 576.68 g/mol, XLogP of 10.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-3,6-dimethyl-2-[4-(2-methylpropyl)phenyl]thieno[2,3-c]pyridin-6-ium is sourced from PubChem (CID 169033870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).