3-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-isoquinolin-3-yl-4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]isoquinoline

C45H28F6N2O2S2 — CID 166754530

IUPAC3-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-isoquinolin-3-yl-4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]isoquinoline
SMILESCOc1ccc(-c2cc(C3=C(c4csc(-c5ccc(OC)c(-c6cc7ccccc7cn6)c5)c4)C(F)(F)C(F)(F)C3(F)F)cs2)cc1-c1cc2ccccc2cn1
InChIInChI=1S/C45H28F6N2O2S2/c1-54-37-13-11-27(15-33(37)35-17-25-7-3-5-9-29(25)21-52-35)39-19-31(23-56-39)41-42(44(48,49)45(50,51)43(41,46)47)32-20-40(57-24-32)28-12-14-38(55-2)34(16-28)36-18-26-8-4-6-10-30(26)22-53-36/h3-24H,1-2H3
InChIKeyCRQZPSNXUNEASD-UHFFFAOYSA-N
MW806.85 g/mol
LogP13.42
Rot. Bonds8

About 3-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-isoquinolin-3-yl-4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]isoquinoline

3-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-isoquinolin-3-yl-4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]isoquinoline (PubChem CID 166754530) has the molecular formula C45H28F6N2O2S2 and a molecular weight of 806.85 g/mol. Its IUPAC name is 3-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-isoquinolin-3-yl-4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]isoquinoline.

Molecular Properties

Compound Name3-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-isoquinolin-3-yl-4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]isoquinoline
PubChem CID166754530
Molecular FormulaC45H28F6N2O2S2
Molecular Weight806.85 g/mol
Exact Mass806.15
IUPAC Name3-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-isoquinolin-3-yl-4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]isoquinoline
SMILESCOc1ccc(-c2cc(C3=C(c4csc(-c5ccc(OC)c(-c6cc7ccccc7cn6)c5)c4)C(F)(F)C(F)(F)C3(F)F)cs2)cc1-c1cc2ccccc2cn1
InChIInChI=1S/C45H28F6N2O2S2/c1-54-37-13-11-27(15-33(37)35-17-25-7-3-5-9-29(25)21-52-35)39-19-31(23-56-39)41-42(44(48,49)45(50,51)43(41,46)47)32-20-40(57-24-32)28-12-14-38(55-2)34(16-28)36-18-26-8-4-6-10-30(26)22-53-36/h3-24H,1-2H3
InChIKeyCRQZPSNXUNEASD-UHFFFAOYSA-N
XLogP13.42
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.85
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-isoquinolin-3-yl-4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]isoquinoline 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

7-Methoxy-3-thiophen-3-ylisoquinoline
CID 44142278
1-(4-Methoxyphenyl)-3-thiophen-2-ylbenzo[f][1,7]naphthyridine
CID 137652285
6-(Trifluoromethoxy)-8-[4-[6-(trifluoromethoxy)quinolin-8-yl]thiophen-3-yl]quinoline
CID 60209069
2-[3,3,4,4,5,5-Hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene;2-[3,3,4,4,5,5-hexafluoro-2-(3-methylthieno[3,2-g]quinolin-2-yl)cyclopenten-1-yl]-3-methylthieno[3,2-g]quinoline
CID 91163099
2-[4-(4-Methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyridine
CID 141376196
3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane]
CID 143670300
3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1H-isoindole;3-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethynyl]-1H-isoindole;3-(2-pyridin-2-ylethynyl)-1H-isoindole;3-(2-thiophen-3-ylethynyl)-1H-isoindole
CID 158094792
2-[[1-[2-Methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,3,4-thiadiazole
CID 159108585
2-[[1-[5-(3-Fluorophenyl)-2-methoxyphenyl]isoquinolin-6-yl]sulfonylmethyl]-1,3,4-thiadiazole
CID 160026117
2-[2-Methoxy-5-[4-[3,3,4,4,5,5,6,6-octafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclohexen-1-yl]thiophen-2-yl]phenyl]pyridine
CID 166754522
2-[5-[4-[3,3,4,4,5,5-Hexafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]pyridine
CID 166754527
6-Benzylsulfanyl-1-(5-fluoro-2-methoxyphenyl)isoquinoline
CID 167488533

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-isoquinolin-3-yl-4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]isoquinoline?
The IUPAC name of 3-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-isoquinolin-3-yl-4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]isoquinoline (CID 166754530) is 3-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-isoquinolin-3-yl-4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]isoquinoline.
What is the SMILES notation for 3-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-isoquinolin-3-yl-4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]isoquinoline?
The canonical SMILES for 3-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-isoquinolin-3-yl-4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]isoquinoline is COc1ccc(-c2cc(C3=C(c4csc(-c5ccc(OC)c(-c6cc7ccccc7cn6)c5)c4)C(F)(F)C(F)(F)C3(F)F)cs2)cc1-c1cc2ccccc2cn1.
What is the InChIKey of 3-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-isoquinolin-3-yl-4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]isoquinoline?
The InChIKey is CRQZPSNXUNEASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28F6N2O2S2/c1-54-37-13-11-27(15-33(37)35-17-25-7-3-5-9-29(25)21-52-35)39-19-31(23-56-39)41-42(44(48,49)45(50,51)43(41,46)47)32-20-40(57-24-32)28-12-14-38(55-2)34(16-28)36-18-26-8-4-6-10-30(26)22-53-36/h3-24H,1-2H3.
What are the key properties of 3-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-isoquinolin-3-yl-4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]isoquinoline?
3-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-isoquinolin-3-yl-4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]isoquinoline has a molecular weight of 806.85 g/mol, XLogP of 13.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(3-isoquinolin-3-yl-4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]-2-methoxyphenyl]isoquinoline is sourced from PubChem (CID 166754530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).