N,4-dimethylaniline;1,3-dimethyl-2-benzothiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;(Z)-2-[4-[(Z)-2-[2-(2-ethylhexoxy)-5-methoxy-4-methylphenyl]-1-isocyanoethenyl]-5-methoxy-2-(2-methylbutoxy)phenyl]but-2-enenitrile;2-[2-methoxy-4-methyl-5-(2-methylbutoxy)phenyl]-7,9,9-trimethylfluorene;2,3,4,5-tetramethylthiophene;1,4-xylene

C118H150N4O8S4 — CID 162215772

IUPACN,4-dimethylaniline;1,3-dimethyl-2-benzothiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;(Z)-2-[4-[(Z)-2-[2-(2-ethylhexoxy)-5-methoxy-4-methylphenyl]-1-isocyanoethenyl]-5-methoxy-2-(2-methylbutoxy)phenyl]but-2-enenitrile;2-[2-methoxy-4-methyl-5-(2-methylbutoxy)phenyl]-7,9,9-trimethylfluorene;2,3,4,5-tetramethylthiophene;1,4-xylene
SMILESCCC(C)COc1cc(-c2ccc3c(c2)C(C)(C)c2cc(C)ccc2-3)c(OC)cc1C.CNc1ccc(C)cc1.Cc1ccc(C)[nH]1.Cc1ccc(C)cc1.Cc1ccc(C)s1.Cc1sc(C)c(C)c1C.Cc1sc(C)c2c1OCCO2.Cc1sc(C)c2ccccc12.[C-]#[N+]/C(=C\c1cc(OC)c(C)cc1OCC(CC)CCCC)c1cc(OCC(C)CC)c(/C(C#N)=C/C)cc1OC
InChIInChI=1S/C35H46N2O4.C29H34O2.C10H10S.C8H11N.C8H10O2S.C8H12S.C8H10.C6H9N.C6H8S/c1-10-14-15-26(12-3)23-41-33-16-25(6)32(38-8)18-28(33)17-31(37-7)30-20-35(40-22-24(5)11-2)29(19-34(30)39-9)27(13-4)21-36;1-8-18(2)17-31-27-16-24(28(30-7)14-20(27)4)21-10-12-23-22-11-9-19(3)13-25(22)29(5,6)26(23)15-21;1-7-9-5-3-4-6-10(9)8(2)11-7;1-7-3-5-8(9-2)6-4-7;1-5-7-8(6(2)11-5)10-4-3-9-7;1-5-6(2)8(4)9-7(5)3;1-7-3-5-8(2)6-4-7;2*1-5-3-4-6(2)7-5/h13,16-20,24,26H,10-12,14-15,22-23H2,1-6,8-9H3;9-16,18H,8,17H2,1-7H3;3-6H,1-2H3;3-6,9H,1-2H3;3-4H2,1-2H3;1-4H3;3-6H,1-2H3;3-4,7H,1-2H3;3-4H,1-2H3/b27-13+,31-17-;;;;;;;;
InChIKeyZTLFNGWAOBNANL-WIVHISBMSA-N
MW1880.79 g/mol
LogP34.06
Rot. Bonds23

About N,4-dimethylaniline;1,3-dimethyl-2-benzothiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;(Z)-2-[4-[(Z)-2-[2-(2-ethylhexoxy)-5-methoxy-4-methylphenyl]-1-isocyanoethenyl]-5-methoxy-2-(2-methylbutoxy)phenyl]but-2-enenitrile;2-[2-methoxy-4-methyl-5-(2-methylbutoxy)phenyl]-7,9,9-trimethylfluorene;2,3,4,5-tetramethylthiophene;1,4-xylene

N,4-dimethylaniline;1,3-dimethyl-2-benzothiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;(Z)-2-[4-[(Z)-2-[2-(2-ethylhexoxy)-5-methoxy-4-methylphenyl]-1-isocyanoethenyl]-5-methoxy-2-(2-methylbutoxy)phenyl]but-2-enenitrile;2-[2-methoxy-4-methyl-5-(2-methylbutoxy)phenyl]-7,9,9-trimethylfluorene;2,3,4,5-tetramethylthiophene;1,4-xylene (PubChem CID 162215772) has the molecular formula C118H150N4O8S4 and a molecular weight of 1880.79 g/mol. Its IUPAC name is N,4-dimethylaniline;1,3-dimethyl-2-benzothiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;(Z)-2-[4-[(Z)-2-[2-(2-ethylhexoxy)-5-methoxy-4-methylphenyl]-1-isocyanoethenyl]-5-methoxy-2-(2-methylbutoxy)phenyl]but-2-enenitrile;2-[2-methoxy-4-methyl-5-(2-methylbutoxy)phenyl]-7,9,9-trimethylfluorene;2,3,4,5-tetramethylthiophene;1,4-xylene.

Molecular Properties

Compound NameN,4-dimethylaniline;1,3-dimethyl-2-benzothiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;(Z)-2-[4-[(Z)-2-[2-(2-ethylhexoxy)-5-methoxy-4-methylphenyl]-1-isocyanoethenyl]-5-methoxy-2-(2-methylbutoxy)phenyl]but-2-enenitrile;2-[2-methoxy-4-methyl-5-(2-methylbutoxy)phenyl]-7,9,9-trimethylfluorene;2,3,4,5-tetramethylthiophene;1,4-xylene
PubChem CID162215772
Molecular FormulaC118H150N4O8S4
Molecular Weight1880.79 g/mol
Exact Mass1879.03
IUPAC NameN,4-dimethylaniline;1,3-dimethyl-2-benzothiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;(Z)-2-[4-[(Z)-2-[2-(2-ethylhexoxy)-5-methoxy-4-methylphenyl]-1-isocyanoethenyl]-5-methoxy-2-(2-methylbutoxy)phenyl]but-2-enenitrile;2-[2-methoxy-4-methyl-5-(2-methylbutoxy)phenyl]-7,9,9-trimethylfluorene;2,3,4,5-tetramethylthiophene;1,4-xylene
SMILESCCC(C)COc1cc(-c2ccc3c(c2)C(C)(C)c2cc(C)ccc2-3)c(OC)cc1C.CNc1ccc(C)cc1.Cc1ccc(C)[nH]1.Cc1ccc(C)cc1.Cc1ccc(C)s1.Cc1sc(C)c(C)c1C.Cc1sc(C)c2c1OCCO2.Cc1sc(C)c2ccccc12.[C-]#[N+]/C(=C\c1cc(OC)c(C)cc1OCC(CC)CCCC)c1cc(OCC(C)CC)c(/C(C#N)=C/C)cc1OC
InChIInChI=1S/C35H46N2O4.C29H34O2.C10H10S.C8H11N.C8H10O2S.C8H12S.C8H10.C6H9N.C6H8S/c1-10-14-15-26(12-3)23-41-33-16-25(6)32(38-8)18-28(33)17-31(37-7)30-20-35(40-22-24(5)11-2)29(19-34(30)39-9)27(13-4)21-36;1-8-18(2)17-31-27-16-24(28(30-7)14-20(27)4)21-10-12-23-22-11-9-19(3)13-25(22)29(5,6)26(23)15-21;1-7-9-5-3-4-6-10(9)8(2)11-7;1-7-3-5-8(9-2)6-4-7;1-5-7-8(6(2)11-5)10-4-3-9-7;1-5-6(2)8(4)9-7(5)3;1-7-3-5-8(2)6-4-7;2*1-5-3-4-6(2)7-5/h13,16-20,24,26H,10-12,14-15,22-23H2,1-6,8-9H3;9-16,18H,8,17H2,1-7H3;3-6H,1-2H3;3-6,9H,1-2H3;3-4H2,1-2H3;1-4H3;3-6H,1-2H3;3-4,7H,1-2H3;3-4H,1-2H3/b27-13+,31-17-;;;;;;;;
InChIKeyZTLFNGWAOBNANL-WIVHISBMSA-N
XLogP34.06
TPSA129.81 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001880.79
LogP ≤ 534.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze N,4-dimethylaniline;1,3-dimethyl-2-benzothiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;(Z)-2-[4-[(Z)-2-[2-(2-ethylhexoxy)-5-methoxy-4-methylphenyl]-1-isocyanoethenyl]-5-methoxy-2-(2-methylbutoxy)phenyl]but-2-enenitrile;2-[2-methoxy-4-methyl-5-(2-methylbutoxy)phenyl]-7,9,9-trimethylfluorene;2,3,4,5-tetramethylthiophene;1,4-xylene with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethylaniline;1,3-dimethyl-2-benzothiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;(Z)-2-[4-[(Z)-2-[2-(2-ethylhexoxy)-5-methoxy-4-methylphenyl]-1-isocyanoethenyl]-5-methoxy-2-(2-methylbutoxy)phenyl]but-2-enenitrile;2-[2-methoxy-4-methyl-5-(2-methylbutoxy)phenyl]-7,9,9-trimethylfluorene;2,3,4,5-tetramethylthiophene;1,4-xylene?
The IUPAC name of N,4-dimethylaniline;1,3-dimethyl-2-benzothiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;(Z)-2-[4-[(Z)-2-[2-(2-ethylhexoxy)-5-methoxy-4-methylphenyl]-1-isocyanoethenyl]-5-methoxy-2-(2-methylbutoxy)phenyl]but-2-enenitrile;2-[2-methoxy-4-methyl-5-(2-methylbutoxy)phenyl]-7,9,9-trimethylfluorene;2,3,4,5-tetramethylthiophene;1,4-xylene (CID 162215772) is N,4-dimethylaniline;1,3-dimethyl-2-benzothiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;(Z)-2-[4-[(Z)-2-[2-(2-ethylhexoxy)-5-methoxy-4-methylphenyl]-1-isocyanoethenyl]-5-methoxy-2-(2-methylbutoxy)phenyl]but-2-enenitrile;2-[2-methoxy-4-methyl-5-(2-methylbutoxy)phenyl]-7,9,9-trimethylfluorene;2,3,4,5-tetramethylthiophene;1,4-xylene.
What is the SMILES notation for N,4-dimethylaniline;1,3-dimethyl-2-benzothiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;(Z)-2-[4-[(Z)-2-[2-(2-ethylhexoxy)-5-methoxy-4-methylphenyl]-1-isocyanoethenyl]-5-methoxy-2-(2-methylbutoxy)phenyl]but-2-enenitrile;2-[2-methoxy-4-methyl-5-(2-methylbutoxy)phenyl]-7,9,9-trimethylfluorene;2,3,4,5-tetramethylthiophene;1,4-xylene?
The canonical SMILES for N,4-dimethylaniline;1,3-dimethyl-2-benzothiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;(Z)-2-[4-[(Z)-2-[2-(2-ethylhexoxy)-5-methoxy-4-methylphenyl]-1-isocyanoethenyl]-5-methoxy-2-(2-methylbutoxy)phenyl]but-2-enenitrile;2-[2-methoxy-4-methyl-5-(2-methylbutoxy)phenyl]-7,9,9-trimethylfluorene;2,3,4,5-tetramethylthiophene;1,4-xylene is CCC(C)COc1cc(-c2ccc3c(c2)C(C)(C)c2cc(C)ccc2-3)c(OC)cc1C.CNc1ccc(C)cc1.Cc1ccc(C)[nH]1.Cc1ccc(C)cc1.Cc1ccc(C)s1.Cc1sc(C)c(C)c1C.Cc1sc(C)c2c1OCCO2.Cc1sc(C)c2ccccc12.[C-]#[N+]/C(=C\c1cc(OC)c(C)cc1OCC(CC)CCCC)c1cc(OCC(C)CC)c(/C(C#N)=C/C)cc1OC.
What is the InChIKey of N,4-dimethylaniline;1,3-dimethyl-2-benzothiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;(Z)-2-[4-[(Z)-2-[2-(2-ethylhexoxy)-5-methoxy-4-methylphenyl]-1-isocyanoethenyl]-5-methoxy-2-(2-methylbutoxy)phenyl]but-2-enenitrile;2-[2-methoxy-4-methyl-5-(2-methylbutoxy)phenyl]-7,9,9-trimethylfluorene;2,3,4,5-tetramethylthiophene;1,4-xylene?
The InChIKey is ZTLFNGWAOBNANL-WIVHISBMSA-N. The full InChI is InChI=1S/C35H46N2O4.C29H34O2.C10H10S.C8H11N.C8H10O2S.C8H12S.C8H10.C6H9N.C6H8S/c1-10-14-15-26(12-3)23-41-33-16-25(6)32(38-8)18-28(33)17-31(37-7)30-20-35(40-22-24(5)11-2)29(19-34(30)39-9)27(13-4)21-36;1-8-18(2)17-31-27-16-24(28(30-7)14-20(27)4)21-10-12-23-22-11-9-19(3)13-25(22)29(5,6)26(23)15-21;1-7-9-5-3-4-6-10(9)8(2)11-7;1-7-3-5-8(9-2)6-4-7;1-5-7-8(6(2)11-5)10-4-3-9-7;1-5-6(2)8(4)9-7(5)3;1-7-3-5-8(2)6-4-7;2*1-5-3-4-6(2)7-5/h13,16-20,24,26H,10-12,14-15,22-23H2,1-6,8-9H3;9-16,18H,8,17H2,1-7H3;3-6H,1-2H3;3-6,9H,1-2H3;3-4H2,1-2H3;1-4H3;3-6H,1-2H3;3-4,7H,1-2H3;3-4H,1-2H3/b27-13+,31-17-;;;;;;;;.
What are the key properties of N,4-dimethylaniline;1,3-dimethyl-2-benzothiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;(Z)-2-[4-[(Z)-2-[2-(2-ethylhexoxy)-5-methoxy-4-methylphenyl]-1-isocyanoethenyl]-5-methoxy-2-(2-methylbutoxy)phenyl]but-2-enenitrile;2-[2-methoxy-4-methyl-5-(2-methylbutoxy)phenyl]-7,9,9-trimethylfluorene;2,3,4,5-tetramethylthiophene;1,4-xylene?
N,4-dimethylaniline;1,3-dimethyl-2-benzothiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;(Z)-2-[4-[(Z)-2-[2-(2-ethylhexoxy)-5-methoxy-4-methylphenyl]-1-isocyanoethenyl]-5-methoxy-2-(2-methylbutoxy)phenyl]but-2-enenitrile;2-[2-methoxy-4-methyl-5-(2-methylbutoxy)phenyl]-7,9,9-trimethylfluorene;2,3,4,5-tetramethylthiophene;1,4-xylene has a molecular weight of 1880.79 g/mol, XLogP of 34.06, 23 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethylaniline;1,3-dimethyl-2-benzothiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;(Z)-2-[4-[(Z)-2-[2-(2-ethylhexoxy)-5-methoxy-4-methylphenyl]-1-isocyanoethenyl]-5-methoxy-2-(2-methylbutoxy)phenyl]but-2-enenitrile;2-[2-methoxy-4-methyl-5-(2-methylbutoxy)phenyl]-7,9,9-trimethylfluorene;2,3,4,5-tetramethylthiophene;1,4-xylene is sourced from PubChem (CID 162215772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).