but-2-yne;1,4-dimethoxybenzene;dimethyl-bis(trifluoromethyl)silane;dimethyl(diphenyl)silane;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-(4-methoxyphenyl)sulfanylbenzene;methylsulfanylmethane;propan-2-one;tetramethylsilane;1,4-xylene

C87H124F12O9S2Si3 — CID 164976111

IUPACbut-2-yne;1,4-dimethoxybenzene;dimethyl-bis(trifluoromethyl)silane;dimethyl(diphenyl)silane;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-(4-methoxyphenyl)sulfanylbenzene;methylsulfanylmethane;propan-2-one;tetramethylsilane;1,4-xylene
SMILESCC#CC.CC(C)(C(F)(F)F)C(F)(F)F.CC(C)(C)C.CC(C)=O.COC.COc1ccc(OC)cc1.COc1ccc(Oc2ccc(OC)cc2)cc1.COc1ccc(Sc2ccc(OC)cc2)cc1.CSC.C[Si](C)(C(F)(F)F)C(F)(F)F.C[Si](C)(C)C.C[Si](C)(c1ccccc1)c1ccccc1.Cc1ccc(C)cc1
InChIInChI=1S/C14H14O3.C14H14O2S.C14H16Si.C8H10O2.C8H10.C5H6F6.C5H12.C4H6F6Si.C4H12Si.C4H6.C3H6O.C2H6O.C2H6S/c2*1-15-11-3-7-13(8-4-11)17-14-9-5-12(16-2)6-10-14;1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-9-7-3-5-8(10-2)6-4-7;1-7-3-5-8(2)6-4-7;1-3(2,4(6,7)8)5(9,10)11;1-5(2,3)4;1-11(2,3(5,6)7)4(8,9)10;1-5(2,3)4;1-3-4-2;1-3(2)4;2*1-3-2/h2*3-10H,1-2H3;3-12H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;1-2H3;1-4H3;1-2H3;1-4H3;2*1-2H3;2*1-2H3
InChIKeyDUNJHZUZGZMNSP-UHFFFAOYSA-N
MW1690.31 g/mol
LogP26.78
Rot. Bonds12

About but-2-yne;1,4-dimethoxybenzene;dimethyl-bis(trifluoromethyl)silane;dimethyl(diphenyl)silane;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-(4-methoxyphenyl)sulfanylbenzene;methylsulfanylmethane;propan-2-one;tetramethylsilane;1,4-xylene

but-2-yne;1,4-dimethoxybenzene;dimethyl-bis(trifluoromethyl)silane;dimethyl(diphenyl)silane;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-(4-methoxyphenyl)sulfanylbenzene;methylsulfanylmethane;propan-2-one;tetramethylsilane;1,4-xylene (PubChem CID 164976111) has the molecular formula C87H124F12O9S2Si3 and a molecular weight of 1690.31 g/mol. Its IUPAC name is but-2-yne;1,4-dimethoxybenzene;dimethyl-bis(trifluoromethyl)silane;dimethyl(diphenyl)silane;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-(4-methoxyphenyl)sulfanylbenzene;methylsulfanylmethane;propan-2-one;tetramethylsilane;1,4-xylene.

Molecular Properties

Compound Namebut-2-yne;1,4-dimethoxybenzene;dimethyl-bis(trifluoromethyl)silane;dimethyl(diphenyl)silane;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-(4-methoxyphenyl)sulfanylbenzene;methylsulfanylmethane;propan-2-one;tetramethylsilane;1,4-xylene
PubChem CID164976111
Molecular FormulaC87H124F12O9S2Si3
Molecular Weight1690.31 g/mol
Exact Mass1688.78
IUPAC Namebut-2-yne;1,4-dimethoxybenzene;dimethyl-bis(trifluoromethyl)silane;dimethyl(diphenyl)silane;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-(4-methoxyphenyl)sulfanylbenzene;methylsulfanylmethane;propan-2-one;tetramethylsilane;1,4-xylene
SMILESCC#CC.CC(C)(C(F)(F)F)C(F)(F)F.CC(C)(C)C.CC(C)=O.COC.COc1ccc(OC)cc1.COc1ccc(Oc2ccc(OC)cc2)cc1.COc1ccc(Sc2ccc(OC)cc2)cc1.CSC.C[Si](C)(C(F)(F)F)C(F)(F)F.C[Si](C)(C)C.C[Si](C)(c1ccccc1)c1ccccc1.Cc1ccc(C)cc1
InChIInChI=1S/C14H14O3.C14H14O2S.C14H16Si.C8H10O2.C8H10.C5H6F6.C5H12.C4H6F6Si.C4H12Si.C4H6.C3H6O.C2H6O.C2H6S/c2*1-15-11-3-7-13(8-4-11)17-14-9-5-12(16-2)6-10-14;1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-9-7-3-5-8(10-2)6-4-7;1-7-3-5-8(2)6-4-7;1-3(2,4(6,7)8)5(9,10)11;1-5(2,3)4;1-11(2,3(5,6)7)4(8,9)10;1-5(2,3)4;1-3-4-2;1-3(2)4;2*1-3-2/h2*3-10H,1-2H3;3-12H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;1-2H3;1-4H3;1-2H3;1-4H3;2*1-2H3;2*1-2H3
InChIKeyDUNJHZUZGZMNSP-UHFFFAOYSA-N
XLogP26.78
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001690.31
LogP ≤ 526.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze but-2-yne;1,4-dimethoxybenzene;dimethyl-bis(trifluoromethyl)silane;dimethyl(diphenyl)silane;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-(4-methoxyphenyl)sulfanylbenzene;methylsulfanylmethane;propan-2-one;tetramethylsilane;1,4-xylene with MolForge

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Frequently Asked Questions

What is the IUPAC name of but-2-yne;1,4-dimethoxybenzene;dimethyl-bis(trifluoromethyl)silane;dimethyl(diphenyl)silane;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-(4-methoxyphenyl)sulfanylbenzene;methylsulfanylmethane;propan-2-one;tetramethylsilane;1,4-xylene?
The IUPAC name of but-2-yne;1,4-dimethoxybenzene;dimethyl-bis(trifluoromethyl)silane;dimethyl(diphenyl)silane;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-(4-methoxyphenyl)sulfanylbenzene;methylsulfanylmethane;propan-2-one;tetramethylsilane;1,4-xylene (CID 164976111) is but-2-yne;1,4-dimethoxybenzene;dimethyl-bis(trifluoromethyl)silane;dimethyl(diphenyl)silane;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-(4-methoxyphenyl)sulfanylbenzene;methylsulfanylmethane;propan-2-one;tetramethylsilane;1,4-xylene.
What is the SMILES notation for but-2-yne;1,4-dimethoxybenzene;dimethyl-bis(trifluoromethyl)silane;dimethyl(diphenyl)silane;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-(4-methoxyphenyl)sulfanylbenzene;methylsulfanylmethane;propan-2-one;tetramethylsilane;1,4-xylene?
The canonical SMILES for but-2-yne;1,4-dimethoxybenzene;dimethyl-bis(trifluoromethyl)silane;dimethyl(diphenyl)silane;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-(4-methoxyphenyl)sulfanylbenzene;methylsulfanylmethane;propan-2-one;tetramethylsilane;1,4-xylene is CC#CC.CC(C)(C(F)(F)F)C(F)(F)F.CC(C)(C)C.CC(C)=O.COC.COc1ccc(OC)cc1.COc1ccc(Oc2ccc(OC)cc2)cc1.COc1ccc(Sc2ccc(OC)cc2)cc1.CSC.C[Si](C)(C(F)(F)F)C(F)(F)F.C[Si](C)(C)C.C[Si](C)(c1ccccc1)c1ccccc1.Cc1ccc(C)cc1.
What is the InChIKey of but-2-yne;1,4-dimethoxybenzene;dimethyl-bis(trifluoromethyl)silane;dimethyl(diphenyl)silane;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-(4-methoxyphenyl)sulfanylbenzene;methylsulfanylmethane;propan-2-one;tetramethylsilane;1,4-xylene?
The InChIKey is DUNJHZUZGZMNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3.C14H14O2S.C14H16Si.C8H10O2.C8H10.C5H6F6.C5H12.C4H6F6Si.C4H12Si.C4H6.C3H6O.C2H6O.C2H6S/c2*1-15-11-3-7-13(8-4-11)17-14-9-5-12(16-2)6-10-14;1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-9-7-3-5-8(10-2)6-4-7;1-7-3-5-8(2)6-4-7;1-3(2,4(6,7)8)5(9,10)11;1-5(2,3)4;1-11(2,3(5,6)7)4(8,9)10;1-5(2,3)4;1-3-4-2;1-3(2)4;2*1-3-2/h2*3-10H,1-2H3;3-12H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;1-2H3;1-4H3;1-2H3;1-4H3;2*1-2H3;2*1-2H3.
What are the key properties of but-2-yne;1,4-dimethoxybenzene;dimethyl-bis(trifluoromethyl)silane;dimethyl(diphenyl)silane;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-(4-methoxyphenyl)sulfanylbenzene;methylsulfanylmethane;propan-2-one;tetramethylsilane;1,4-xylene?
but-2-yne;1,4-dimethoxybenzene;dimethyl-bis(trifluoromethyl)silane;dimethyl(diphenyl)silane;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-(4-methoxyphenyl)sulfanylbenzene;methylsulfanylmethane;propan-2-one;tetramethylsilane;1,4-xylene has a molecular weight of 1690.31 g/mol, XLogP of 26.78, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne;1,4-dimethoxybenzene;dimethyl-bis(trifluoromethyl)silane;dimethyl(diphenyl)silane;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;1-methoxy-4-(4-methoxyphenoxy)benzene;1-methoxy-4-(4-methoxyphenyl)sulfanylbenzene;methylsulfanylmethane;propan-2-one;tetramethylsilane;1,4-xylene is sourced from PubChem (CID 164976111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).