zinc;bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)

C62H36F24N2O4S4Zn — CID 139130038

IUPACzinc;bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
SMILESCc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccncc3)sc2C)C(F)(F)C(F)(F)C1(F)F.Cc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccncc3)sc2C)C(F)(F)C(F)(F)C1(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Zn+2]
InChIInChI=1S/2C26H17F6NS2.2C5H2F6O2.Zn/c2*1-14-18(12-20(34-14)16-6-4-3-5-7-16)22-23(25(29,30)26(31,32)24(22,27)28)19-13-21(35-15(19)2)17-8-10-33-11-9-17;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h2*3-13H,1-2H3;2*1,12H;/q;;;;+2/p-2/b;;2*2-1-;
InChIKeyNEUBCPIVGGHDNU-BFIADXHOSA-L
MW1522.59 g/mol
LogP19.82
Rot. Bonds10

About zinc;bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)

zinc;bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) (PubChem CID 139130038) has the molecular formula C62H36F24N2O4S4Zn and a molecular weight of 1522.59 g/mol. Its IUPAC name is zinc;bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate).

Molecular Properties

Compound Namezinc;bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
PubChem CID139130038
Molecular FormulaC62H36F24N2O4S4Zn
Molecular Weight1522.59 g/mol
Exact Mass1520.05
IUPAC Namezinc;bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
SMILESCc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccncc3)sc2C)C(F)(F)C(F)(F)C1(F)F.Cc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccncc3)sc2C)C(F)(F)C(F)(F)C1(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Zn+2]
InChIInChI=1S/2C26H17F6NS2.2C5H2F6O2.Zn/c2*1-14-18(12-20(34-14)16-6-4-3-5-7-16)22-23(25(29,30)26(31,32)24(22,27)28)19-13-21(35-15(19)2)17-8-10-33-11-9-17;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h2*3-13H,1-2H3;2*1,12H;/q;;;;+2/p-2/b;;2*2-1-;
InChIKeyNEUBCPIVGGHDNU-BFIADXHOSA-L
XLogP19.82
TPSA106.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001522.59
LogP ≤ 519.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze zinc;bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) with MolForge

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Related Compounds

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CID 12108137
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CID 102089211
(E)-4-[4-(Dimethylamino)styryl]-1-methylpyridin-1-ium tetrakis[(Z)-4,4,4-trifluoro-3-oxo-1-(thiophen-2-yl)but-1-en-1-olato]gadolinate(III)
CID 139049263
(4,4'-dimethyl-2,2'-bipyridyl)tris[3,3,3-trifluoro-1-(2-thenoyl)acetonato]-europium(III)
CID 139058407
copper;4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine;4-[(1S,2S)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
CID 139130039
1,2-Bis(5-(4-pyridyl)-2-methyl-3-thienyl)hexafluorocyclopentene
CID 139185087
Ethane;2-methyl-5-thiophen-2-ylthiophene;2-methyl-3-[4-(trifluoromethyl)phenyl]pyridine;2-pentyl-5-thiophen-2-ylthiophene;2-thiophen-2-ylthiophene;3-(3,4,5-trifluorophenyl)pyridine
CID 159205253
Ethane;2-methyl-5-thiophen-2-ylthiophene;2-pentyl-5-thiophen-2-ylthiophene;2-thiophen-2-ylthiophene;3-[4-(trifluoromethyl)phenyl]pyridine;3-(3,4,5-trifluorophenyl)pyridine
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4-[4-[4-[3,3,4,4,5,5-Hexafluoro-2-[2-methyl-5-(4-pyridin-4-ylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]pyridine
CID 162716057
tris(7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)thiophen-2-yl]thieno[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;tris(iridium)
CID 163554775
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)
CID 139253302
4-[2-[3-[3,3,4,4,5,5-Hexafluoro-2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-5-phenylthiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]-1-methylpyridin-1-ium
CID 101443708

Frequently Asked Questions

What is the IUPAC name of zinc;bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)?
The IUPAC name of zinc;bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) (CID 139130038) is zinc;bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate).
What is the SMILES notation for zinc;bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)?
The canonical SMILES for zinc;bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) is Cc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccncc3)sc2C)C(F)(F)C(F)(F)C1(F)F.Cc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccncc3)sc2C)C(F)(F)C(F)(F)C1(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Zn+2].
What is the InChIKey of zinc;bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)?
The InChIKey is NEUBCPIVGGHDNU-BFIADXHOSA-L. The full InChI is InChI=1S/2C26H17F6NS2.2C5H2F6O2.Zn/c2*1-14-18(12-20(34-14)16-6-4-3-5-7-16)22-23(25(29,30)26(31,32)24(22,27)28)19-13-21(35-15(19)2)17-8-10-33-11-9-17;2*6-4(7,8)2(12)1-3(13)5(9,10)11;/h2*3-13H,1-2H3;2*1,12H;/q;;;;+2/p-2/b;;2*2-1-;.
What are the key properties of zinc;bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)?
zinc;bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) has a molecular weight of 1522.59 g/mol, XLogP of 19.82, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine);bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) is sourced from PubChem (CID 139130038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).