3-[3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(3-pyridin-3-yl-5-quinolin-3-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-5-pyridin-3-ylphenyl]quinoline

C55H34F6N4S2 — CID 162697454

IUPAC3-[3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(3-pyridin-3-yl-5-quinolin-3-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-5-pyridin-3-ylphenyl]quinoline
SMILESCc1sc(-c2cc(-c3cccnc3)cc(-c3cnc4ccccc4c3)c2)cc1C1=C(c2cc(-c3cc(-c4cccnc4)cc(-c4cnc5ccccc5c4)c3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C55H34F6N4S2/c1-31-45(25-49(66-31)41-21-37(35-11-7-15-62-27-35)19-39(23-41)43-17-33-9-3-5-13-47(33)64-29-43)51-52(54(58,59)55(60,61)53(51,56)57)46-26-50(67-32(46)2)42-22-38(36-12-8-16-63-28-36)20-40(24-42)44-18-34-10-4-6-14-48(34)65-30-44/h3-30H,1-2H3
InChIKeyUGIITMVJLSFCKG-UHFFFAOYSA-N
MW929.03 g/mol
LogP16.15
Rot. Bonds8

About 3-[3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(3-pyridin-3-yl-5-quinolin-3-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-5-pyridin-3-ylphenyl]quinoline

3-[3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(3-pyridin-3-yl-5-quinolin-3-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-5-pyridin-3-ylphenyl]quinoline (PubChem CID 162697454) has the molecular formula C55H34F6N4S2 and a molecular weight of 929.03 g/mol. Its IUPAC name is 3-[3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(3-pyridin-3-yl-5-quinolin-3-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-5-pyridin-3-ylphenyl]quinoline.

Molecular Properties

Compound Name3-[3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(3-pyridin-3-yl-5-quinolin-3-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-5-pyridin-3-ylphenyl]quinoline
PubChem CID162697454
Molecular FormulaC55H34F6N4S2
Molecular Weight929.03 g/mol
Exact Mass928.21
IUPAC Name3-[3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(3-pyridin-3-yl-5-quinolin-3-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-5-pyridin-3-ylphenyl]quinoline
SMILESCc1sc(-c2cc(-c3cccnc3)cc(-c3cnc4ccccc4c3)c2)cc1C1=C(c2cc(-c3cc(-c4cccnc4)cc(-c4cnc5ccccc5c4)c3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C55H34F6N4S2/c1-31-45(25-49(66-31)41-21-37(35-11-7-15-62-27-35)19-39(23-41)43-17-33-9-3-5-13-47(33)64-29-43)51-52(54(58,59)55(60,61)53(51,56)57)46-26-50(67-32(46)2)42-22-38(36-12-8-16-63-28-36)20-40(24-42)44-18-34-10-4-6-14-48(34)65-30-44/h3-30H,1-2H3
InChIKeyUGIITMVJLSFCKG-UHFFFAOYSA-N
XLogP16.15
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.03
LogP ≤ 516.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(3-pyridin-3-yl-5-quinolin-3-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-5-pyridin-3-ylphenyl]quinoline with MolForge

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Related Compounds

2-[4-[3,3,4,4,5,5-Hexafluoro-2-[2-methyl-5-(4-phenylquinolin-2-yl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-4-phenylquinoline
CID 11643489
1,2-Bis[2-methyl-5-(2-pyridyl)-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopentene
CID 101338868
4-[4-[3,3,4,4,5,5-Hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine
CID 102108113
Bis(phenanthrolinylthienyl)-hexafluorocyclopentene
CID 129856472
1,2-Bis(5-(4-pyridyl)-2-methyl-3-thienyl)hexafluorocyclopentene
CID 139185087
1-Methyl-5-[5-methyl-4-[2-[2-methyl-5-(1-methylquinolin-1-ium-5-yl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]quinolin-1-ium diiodide
CID 177659587
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 21044742
4-(5-Methylsulfanylthiophen-2-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
CID 22031774
4-[2-(5-Methylsulfanylthiophen-2-yl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
CID 22032266
Tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
CID 22635189
[3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-(5-methylthiophen-2-yl)methanamine
CID 66913728
{3-[3-Benzyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}[(5-Methyl-2-Thienyl)Methyl]Amine
CID 66913731

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(3-pyridin-3-yl-5-quinolin-3-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-5-pyridin-3-ylphenyl]quinoline?
The IUPAC name of 3-[3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(3-pyridin-3-yl-5-quinolin-3-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-5-pyridin-3-ylphenyl]quinoline (CID 162697454) is 3-[3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(3-pyridin-3-yl-5-quinolin-3-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-5-pyridin-3-ylphenyl]quinoline.
What is the SMILES notation for 3-[3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(3-pyridin-3-yl-5-quinolin-3-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-5-pyridin-3-ylphenyl]quinoline?
The canonical SMILES for 3-[3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(3-pyridin-3-yl-5-quinolin-3-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-5-pyridin-3-ylphenyl]quinoline is Cc1sc(-c2cc(-c3cccnc3)cc(-c3cnc4ccccc4c3)c2)cc1C1=C(c2cc(-c3cc(-c4cccnc4)cc(-c4cnc5ccccc5c4)c3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-[3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(3-pyridin-3-yl-5-quinolin-3-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-5-pyridin-3-ylphenyl]quinoline?
The InChIKey is UGIITMVJLSFCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34F6N4S2/c1-31-45(25-49(66-31)41-21-37(35-11-7-15-62-27-35)19-39(23-41)43-17-33-9-3-5-13-47(33)64-29-43)51-52(54(58,59)55(60,61)53(51,56)57)46-26-50(67-32(46)2)42-22-38(36-12-8-16-63-28-36)20-40(24-42)44-18-34-10-4-6-14-48(34)65-30-44/h3-30H,1-2H3.
What are the key properties of 3-[3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(3-pyridin-3-yl-5-quinolin-3-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-5-pyridin-3-ylphenyl]quinoline?
3-[3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(3-pyridin-3-yl-5-quinolin-3-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-5-pyridin-3-ylphenyl]quinoline has a molecular weight of 929.03 g/mol, XLogP of 16.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(3-pyridin-3-yl-5-quinolin-3-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-5-pyridin-3-ylphenyl]quinoline is sourced from PubChem (CID 162697454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).