bis(1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one);methane

C56H56F2N2O8S2 — CID 159419196

IUPACbis(1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one);methane
SMILESC.C.C=Cc1cc(-c2csc3c(F)cccc23)nc(C(O)CCC(=O)c2ccc(OC)c(OC)c2)c1.C=Cc1cc(-c2csc3c(F)cccc23)nc(C(O)CCC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/2C27H24FNO4S.2CH4/c2*1-4-16-12-21(19-15-34-27-18(19)6-5-7-20(27)28)29-22(13-16)24(31)10-9-23(30)17-8-11-25(32-2)26(14-17)33-3;;/h2*4-8,11-15,24,31H,1,9-10H2,2-3H3;2*1H4
InChIKeyLPNXCNHPWXHYBE-UHFFFAOYSA-N
MW987.20 g/mol
LogP14.19
Rot. Bonds18

About bis(1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one);methane

bis(1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one);methane (PubChem CID 159419196) has the molecular formula C56H56F2N2O8S2 and a molecular weight of 987.20 g/mol. Its IUPAC name is bis(1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one);methane.

Molecular Properties

Compound Namebis(1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one);methane
PubChem CID159419196
Molecular FormulaC56H56F2N2O8S2
Molecular Weight987.20 g/mol
Exact Mass986.34
IUPAC Namebis(1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one);methane
SMILESC.C.C=Cc1cc(-c2csc3c(F)cccc23)nc(C(O)CCC(=O)c2ccc(OC)c(OC)c2)c1.C=Cc1cc(-c2csc3c(F)cccc23)nc(C(O)CCC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/2C27H24FNO4S.2CH4/c2*1-4-16-12-21(19-15-34-27-18(19)6-5-7-20(27)28)29-22(13-16)24(31)10-9-23(30)17-8-11-25(32-2)26(14-17)33-3;;/h2*4-8,11-15,24,31H,1,9-10H2,2-3H3;2*1H4
InChIKeyLPNXCNHPWXHYBE-UHFFFAOYSA-N
XLogP14.19
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.20
LogP ≤ 514.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of bis(1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one);methane?
The IUPAC name of bis(1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one);methane (CID 159419196) is bis(1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one);methane.
What is the SMILES notation for bis(1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one);methane?
The canonical SMILES for bis(1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one);methane is C.C.C=Cc1cc(-c2csc3c(F)cccc23)nc(C(O)CCC(=O)c2ccc(OC)c(OC)c2)c1.C=Cc1cc(-c2csc3c(F)cccc23)nc(C(O)CCC(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of bis(1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one);methane?
The InChIKey is LPNXCNHPWXHYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H24FNO4S.2CH4/c2*1-4-16-12-21(19-15-34-27-18(19)6-5-7-20(27)28)29-22(13-16)24(31)10-9-23(30)17-8-11-25(32-2)26(14-17)33-3;;/h2*4-8,11-15,24,31H,1,9-10H2,2-3H3;2*1H4.
What are the key properties of bis(1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one);methane?
bis(1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one);methane has a molecular weight of 987.20 g/mol, XLogP of 14.19, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(3,4-dimethoxyphenyl)-4-[4-ethenyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxybutan-1-one);methane is sourced from PubChem (CID 159419196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).