5-bromo-3-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene;3-[3-[4-[2-[5-[3,5-di(quinolin-3-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-3-ylphenyl]quinoline;methane

C79H50Br2F12N4S4 — CID 159376657

IUPAC5-bromo-3-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene;3-[3-[4-[2-[5-[3,5-di(quinolin-3-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-3-ylphenyl]quinoline;methane
SMILESC.Cc1sc(-c2cc(-c3cnc4ccccc4c3)cc(-c3cnc4ccccc4c3)c2)cc1C1=C(c2cc(-c3cc(-c4cnc5ccccc5c4)cc(-c4cnc5ccccc5c4)c3)sc2C)C(F)(F)C(F)(F)C1(F)F.Cc1sc(Br)cc1C1=C(c2cc(Br)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C63H38F6N4S2.C15H8Br2F6S2.CH4/c1-35-51(29-57(74-35)45-25-41(47-19-37-11-3-7-15-53(37)70-31-47)23-42(26-45)48-20-38-12-4-8-16-54(38)71-32-48)59-60(62(66,67)63(68,69)61(59,64)65)52-30-58(75-36(52)2)46-27-43(49-21-39-13-5-9-17-55(39)72-33-49)24-44(28-46)50-22-40-14-6-10-18-56(40)73-34-50;1-5-7(3-9(16)24-5)11-12(8-4-10(17)25-6(8)2)14(20,21)15(22,23)13(11,18)19;/h3-34H,1-2H3;3-4H,1-2H3;1H4
InChIKeyLKKALSQVTKYATD-UHFFFAOYSA-N
MW1571.35 g/mol
LogP26.87
Rot. Bonds10

About 5-bromo-3-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene;3-[3-[4-[2-[5-[3,5-di(quinolin-3-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-3-ylphenyl]quinoline;methane

5-bromo-3-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene;3-[3-[4-[2-[5-[3,5-di(quinolin-3-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-3-ylphenyl]quinoline;methane (PubChem CID 159376657) has the molecular formula C79H50Br2F12N4S4 and a molecular weight of 1571.35 g/mol. Its IUPAC name is 5-bromo-3-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene;3-[3-[4-[2-[5-[3,5-di(quinolin-3-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-3-ylphenyl]quinoline;methane.

Molecular Properties

Compound Name5-bromo-3-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene;3-[3-[4-[2-[5-[3,5-di(quinolin-3-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-3-ylphenyl]quinoline;methane
PubChem CID159376657
Molecular FormulaC79H50Br2F12N4S4
Molecular Weight1571.35 g/mol
Exact Mass1568.11
IUPAC Name5-bromo-3-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene;3-[3-[4-[2-[5-[3,5-di(quinolin-3-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-3-ylphenyl]quinoline;methane
SMILESC.Cc1sc(-c2cc(-c3cnc4ccccc4c3)cc(-c3cnc4ccccc4c3)c2)cc1C1=C(c2cc(-c3cc(-c4cnc5ccccc5c4)cc(-c4cnc5ccccc5c4)c3)sc2C)C(F)(F)C(F)(F)C1(F)F.Cc1sc(Br)cc1C1=C(c2cc(Br)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C63H38F6N4S2.C15H8Br2F6S2.CH4/c1-35-51(29-57(74-35)45-25-41(47-19-37-11-3-7-15-53(37)70-31-47)23-42(26-45)48-20-38-12-4-8-16-54(38)71-32-48)59-60(62(66,67)63(68,69)61(59,64)65)52-30-58(75-36(52)2)46-27-43(49-21-39-13-5-9-17-55(39)72-33-49)24-44(28-46)50-22-40-14-6-10-18-56(40)73-34-50;1-5-7(3-9(16)24-5)11-12(8-4-10(17)25-6(8)2)14(20,21)15(22,23)13(11,18)19;/h3-34H,1-2H3;3-4H,1-2H3;1H4
InChIKeyLKKALSQVTKYATD-UHFFFAOYSA-N
XLogP26.87
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001571.35
LogP ≤ 526.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-bromo-3-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene;3-[3-[4-[2-[5-[3,5-di(quinolin-3-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-3-ylphenyl]quinoline;methane with MolForge

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Related Compounds

5,18-bis[(E)-2-(5-bromothiophen-2-yl)ethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;trifluoromethanesulfonate
CID 126738891
1-[3-[4-[2-[5-[3,5-Di(isoquinolin-1-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline
CID 141681569
2-[3-[4-[2-[5-[3,5-Di(quinolin-2-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-2-ylphenyl]quinoline
CID 141681572
3-[3-[4-[2-[5-[3,5-Di(quinolin-3-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-3-ylphenyl]quinoline
CID 141681574
1-[3-[4-[2-[5-[3,5-Di(isoquinolin-1-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline;3-[3-[4-[2-[5-(3,5-dipyridin-3-ylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-pyridin-3-ylphenyl]pyridine;2-[3-[4-[2-[5-[3,5-di(quinolin-2-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-2-ylphenyl]quinoline
CID 157202562
4,4-Difluoro-5,5-dimethyl-7-quinolin-3-ylthieno[2,3-c]pyridine;bis(7,7-difluoro-6,6-dimethyl-4-quinolin-3-ylthieno[3,4-c]pyridine);ethane
CID 157678260
2-bromo-4-propan-2-ylpyridine;2-chloro-3-propan-2-ylpyridine;2-chloro-4-propan-2-ylpyridine;2-chloro-5-propan-2-ylthiophene;3-chloro-2-propan-2-ylthiophene;2,6-dichloro-4-propan-2-ylpyridine;N,N-dimethyl-4-propan-2-ylaniline;2-fluoro-3-propan-2-ylpyridine;2-fluoro-4-propan-2-ylpyridine;2-fluoro-5-propan-2-ylpyridine;tris(1-methyl-4-propan-2-ylbenzene);3-propan-2-ylbenzonitrile;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylquinoline;2-propan-2-ylthiophene;3-propan-2-ylthiophene;5-propan-2-ylthiophene-2-carbonitrile;4-propan-2-yl-2-(trifluoromethyl)pyridine
CID 159462257
1,10-Dimethylbenzo[h]quinolin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(trifluoromethyl)pyridin-1-ium;1-methyl-2-(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium;1-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]pyridin-1-ium;2-methyl-3-phenylisoquinolin-2-ium
CID 159539756
5-Bromo-3-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene;3-[3-[4-[2-[5-(3,5-dipyridin-3-ylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-pyridin-3-ylphenyl]pyridine;methane
CID 160401868
1-[3-[4-[2-[5-[3,5-Di(isoquinolin-1-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline;3-[3-[4-[2-[5-(3,5-dipyridin-3-ylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-pyridin-3-ylphenyl]pyridine;2-[3-[4-[2-[5-[3,5-di(quinolin-2-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-2-ylphenyl]quinoline;3-[3-[4-[2-[5-[3,5-di(quinolin-3-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-3-ylphenyl]quinoline
CID 160675490
4-methyl-N-(4-phenylphenyl)-N-[4-[5-[4-(4-phenyl-N-[4-(trifluoromethyl)phenyl]anilino)phenyl]thiophen-2-yl]phenyl]aniline;N-[2-methyl-4-[5-[4-(4-phenyl-N-pyridin-3-ylanilino)-3-(trifluoromethyl)phenyl]thiophen-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine;N-(2,3,4,5,6-pentafluorophenyl)-N-[4-[5-[4-(2,3,4,5,6-pentafluoro-N-(6-phenyl-3-pyridinyl)anilino)phenyl]thiophen-2-yl]phenyl]-6-phenylpyridin-3-amine;N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-[5-[4-[4-(2,3,4,5,6-pentafluorophenyl)-N-pyridin-4-ylanilino]phenyl]thiophen-2-yl]phenyl]pyridin-3-amine
CID 162008426
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene;3-[3-[4-[2-[5-[3,5-di(quinolin-3-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-3-ylphenyl]quinoline;methane?
The IUPAC name of 5-bromo-3-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene;3-[3-[4-[2-[5-[3,5-di(quinolin-3-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-3-ylphenyl]quinoline;methane (CID 159376657) is 5-bromo-3-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene;3-[3-[4-[2-[5-[3,5-di(quinolin-3-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-3-ylphenyl]quinoline;methane.
What is the SMILES notation for 5-bromo-3-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene;3-[3-[4-[2-[5-[3,5-di(quinolin-3-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-3-ylphenyl]quinoline;methane?
The canonical SMILES for 5-bromo-3-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene;3-[3-[4-[2-[5-[3,5-di(quinolin-3-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-3-ylphenyl]quinoline;methane is C.Cc1sc(-c2cc(-c3cnc4ccccc4c3)cc(-c3cnc4ccccc4c3)c2)cc1C1=C(c2cc(-c3cc(-c4cnc5ccccc5c4)cc(-c4cnc5ccccc5c4)c3)sc2C)C(F)(F)C(F)(F)C1(F)F.Cc1sc(Br)cc1C1=C(c2cc(Br)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 5-bromo-3-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene;3-[3-[4-[2-[5-[3,5-di(quinolin-3-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-3-ylphenyl]quinoline;methane?
The InChIKey is LKKALSQVTKYATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38F6N4S2.C15H8Br2F6S2.CH4/c1-35-51(29-57(74-35)45-25-41(47-19-37-11-3-7-15-53(37)70-31-47)23-42(26-45)48-20-38-12-4-8-16-54(38)71-32-48)59-60(62(66,67)63(68,69)61(59,64)65)52-30-58(75-36(52)2)46-27-43(49-21-39-13-5-9-17-55(39)72-33-49)24-44(28-46)50-22-40-14-6-10-18-56(40)73-34-50;1-5-7(3-9(16)24-5)11-12(8-4-10(17)25-6(8)2)14(20,21)15(22,23)13(11,18)19;/h3-34H,1-2H3;3-4H,1-2H3;1H4.
What are the key properties of 5-bromo-3-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene;3-[3-[4-[2-[5-[3,5-di(quinolin-3-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-3-ylphenyl]quinoline;methane?
5-bromo-3-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene;3-[3-[4-[2-[5-[3,5-di(quinolin-3-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-3-ylphenyl]quinoline;methane has a molecular weight of 1571.35 g/mol, XLogP of 26.87, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene;3-[3-[4-[2-[5-[3,5-di(quinolin-3-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-3-ylphenyl]quinoline;methane is sourced from PubChem (CID 159376657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).