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

C45H28F6N2S2 — CID 11643489

IUPAC2-[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
SMILESCc1sc(-c2cc(-c3ccccc3)c3ccccc3n2)cc1C1=C(c2cc(-c3cc(-c4ccccc4)c4ccccc4n3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C45H28F6N2S2/c1-25-31(23-39(54-25)37-21-33(27-13-5-3-6-14-27)29-17-9-11-19-35(29)52-37)41-42(44(48,49)45(50,51)43(41,46)47)32-24-40(55-26(32)2)38-22-34(28-15-7-4-8-16-28)30-18-10-12-20-36(30)53-38/h3-24H,1-2H3
InChIKeyBQZOVPXCPDDQLA-UHFFFAOYSA-N
MW774.86 g/mol
LogP14.02
Rot. Bonds6

About 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

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 (PubChem CID 11643489) has the molecular formula C45H28F6N2S2 and a molecular weight of 774.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID11643489
Molecular FormulaC45H28F6N2S2
Molecular Weight774.86 g/mol
Exact Mass774.16
IUPAC Name2-[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
SMILESCc1sc(-c2cc(-c3ccccc3)c3ccccc3n2)cc1C1=C(c2cc(-c3cc(-c4ccccc4)c4ccccc4n3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C45H28F6N2S2/c1-25-31(23-39(54-25)37-21-33(27-13-5-3-6-14-27)29-17-9-11-19-35(29)52-37)41-42(44(48,49)45(50,51)43(41,46)47)32-24-40(55-26(32)2)38-22-34(28-15-7-4-8-16-28)30-18-10-12-20-36(30)53-38/h3-24H,1-2H3
InChIKeyBQZOVPXCPDDQLA-UHFFFAOYSA-N
XLogP14.02
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.86
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

9-{[7-(1,2,3,4-Tetrahydroacridin-9-ylsulfanyl)heptyl]sulfanyl}-1,2,3,4-tetrahydroacridine
CID 13545706
2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]quinoline;hydroiodide
CID 46906802
2-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]quinoline;hydroiodide
CID 46906859
2-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]quinoline;hydroiodide
CID 46906863
2-(1-Benzothiophen-2-yl)quinoline
CID 237070
Quinoline, 4-phenyl-2-(2-thienyl)-
CID 8966250
2-(Trifluoromethyl)-4-[2-(trifluoromethyl)quinolin-4-yl]sulfanylquinoline
CID 2823448
10-Methyl-9-thiophen-2-ylacridin-10-ium tetrafluoroborate
CID 137640392
2-Fluoro-9-[5-(2-fluoroacridin-9-yl)sulfanylpentylsulfanyl]acridine
CID 342719
2-(3-Methyl-4-phenyl-2-quinolyl)thiophene
CID 5127554
Pentafluoro-(4-phenyl-2-thiophen-2-ylquinolin-6-yl)-lambda6-sulfane
CID 122383439
3,4-Dithiophen-2-yl-1-(2,2,2-trifluoroethyl)isoquinoline
CID 138972343

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1sc(-c2cc(-c3ccccc3)c3ccccc3n2)cc1C1=C(c2cc(-c3cc(-c4ccccc4)c4ccccc4n3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 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?
The InChIKey is BQZOVPXCPDDQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28F6N2S2/c1-25-31(23-39(54-25)37-21-33(27-13-5-3-6-14-27)29-17-9-11-19-35(29)52-37)41-42(44(48,49)45(50,51)43(41,46)47)32-24-40(55-26(32)2)38-22-34(28-15-7-4-8-16-28)30-18-10-12-20-36(30)53-38/h3-24H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 774.86 g/mol, XLogP of 14.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11643489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).