2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;2,5-bis(2,6-diethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-2,5-bis(2-methoxy-4-methyl-6-phenylmethoxyphenyl)thiophene;4-[5-(4-isocyano-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxybenzonitrile

C172H242N2O48S4 — CID 157368689

IUPAC2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;2,5-bis(2,6-diethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-2,5-bis(2-methoxy-4-methyl-6-phenylmethoxyphenyl)thiophene;4-[5-(4-isocyano-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxybenzonitrile
SMILESCCOc1cccc(OCC)c1-c1sc(-c2c(OCC)cccc2OCC)c(COCCOCCOCCOC)c1COCCOCCOCCOC.COCCOCCOCCOCc1c(-c2c(OC)cc(C(C)(C)C)cc2OC)sc(-c2c(OC)cc(C(C)(C)C)cc2OC)c1COCCOCCOCCOC.COCCOCCOCCOCc1c(-c2c(OC)cc(C)cc2OCc2ccccc2)sc(-c2c(OC)cc(C)cc2OCc2ccccc2)c1COCCOCCOCCOC.[C-]#[N+]c1cc(OC)c(-c2sc(-c3c(OC)cc(C#N)cc3OC)c(COCCOCCOCCOC)c2COCCOCCOCCOC)c(OC)c1
InChIInChI=1S/C50H64O12S.C44H68O12S.C40H60O12S.C38H50N2O12S/c1-37-29-43(53-5)47(45(31-37)61-33-39-13-9-7-10-14-39)49-41(35-59-27-25-57-23-21-55-19-17-51-3)42(36-60-28-26-58-24-22-56-20-18-52-4)50(63-49)48-44(54-6)30-38(2)32-46(48)62-34-40-15-11-8-12-16-40;1-43(2,3)31-25-35(47-9)39(36(26-31)48-10)41-33(29-55-23-21-53-19-17-51-15-13-45-7)34(30-56-24-22-54-20-18-52-16-14-46-8)42(57-41)40-37(49-11)27-32(44(4,5)6)28-38(40)50-12;1-7-49-33-13-11-14-34(50-8-2)37(33)39-31(29-47-27-25-45-23-21-43-19-17-41-5)32(30-48-28-26-46-24-22-44-20-18-42-6)40(53-39)38-35(51-9-3)15-12-16-36(38)52-10-4;1-40-28-22-33(45-6)36(34(23-28)46-7)38-30(26-52-19-17-50-15-13-48-11-9-42-3)29(25-51-18-16-49-14-12-47-10-8-41-2)37(53-38)35-31(43-4)20-27(24-39)21-32(35)44-5/h7-16,29-32H,17-28,33-36H2,1-6H3;25-28H,13-24,29-30H2,1-12H3;11-16H,7-10,17-30H2,1-6H3;20-23H,8-19,25-26H2,2-7H3
InChIKeyBJMLQYWVQWNOFC-UHFFFAOYSA-N
MW3234.06 g/mol
LogP30.37
Rot. Bonds120

About 2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;2,5-bis(2,6-diethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-2,5-bis(2-methoxy-4-methyl-6-phenylmethoxyphenyl)thiophene;4-[5-(4-isocyano-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxybenzonitrile

2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;2,5-bis(2,6-diethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-2,5-bis(2-methoxy-4-methyl-6-phenylmethoxyphenyl)thiophene;4-[5-(4-isocyano-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxybenzonitrile (PubChem CID 157368689) has the molecular formula C172H242N2O48S4 and a molecular weight of 3234.06 g/mol. Its IUPAC name is 2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;2,5-bis(2,6-diethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-2,5-bis(2-methoxy-4-methyl-6-phenylmethoxyphenyl)thiophene;4-[5-(4-isocyano-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxybenzonitrile.

Molecular Properties

Compound Name2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;2,5-bis(2,6-diethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-2,5-bis(2-methoxy-4-methyl-6-phenylmethoxyphenyl)thiophene;4-[5-(4-isocyano-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxybenzonitrile
PubChem CID157368689
Molecular FormulaC172H242N2O48S4
Molecular Weight3234.06 g/mol
Exact Mass3231.54
IUPAC Name2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;2,5-bis(2,6-diethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-2,5-bis(2-methoxy-4-methyl-6-phenylmethoxyphenyl)thiophene;4-[5-(4-isocyano-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxybenzonitrile
SMILESCCOc1cccc(OCC)c1-c1sc(-c2c(OCC)cccc2OCC)c(COCCOCCOCCOC)c1COCCOCCOCCOC.COCCOCCOCCOCc1c(-c2c(OC)cc(C(C)(C)C)cc2OC)sc(-c2c(OC)cc(C(C)(C)C)cc2OC)c1COCCOCCOCCOC.COCCOCCOCCOCc1c(-c2c(OC)cc(C)cc2OCc2ccccc2)sc(-c2c(OC)cc(C)cc2OCc2ccccc2)c1COCCOCCOCCOC.[C-]#[N+]c1cc(OC)c(-c2sc(-c3c(OC)cc(C#N)cc3OC)c(COCCOCCOCCOC)c2COCCOCCOCCOC)c(OC)c1
InChIInChI=1S/C50H64O12S.C44H68O12S.C40H60O12S.C38H50N2O12S/c1-37-29-43(53-5)47(45(31-37)61-33-39-13-9-7-10-14-39)49-41(35-59-27-25-57-23-21-55-19-17-51-3)42(36-60-28-26-58-24-22-56-20-18-52-4)50(63-49)48-44(54-6)30-38(2)32-46(48)62-34-40-15-11-8-12-16-40;1-43(2,3)31-25-35(47-9)39(36(26-31)48-10)41-33(29-55-23-21-53-19-17-51-15-13-45-7)34(30-56-24-22-54-20-18-52-16-14-46-8)42(57-41)40-37(49-11)27-32(44(4,5)6)28-38(40)50-12;1-7-49-33-13-11-14-34(50-8-2)37(33)39-31(29-47-27-25-45-23-21-43-19-17-41-5)32(30-48-28-26-46-24-22-44-20-18-42-6)40(53-39)38-35(51-9-3)15-12-16-36(38)52-10-4;1-40-28-22-33(45-6)36(34(23-28)46-7)38-30(26-52-19-17-50-15-13-48-11-9-42-3)29(25-51-18-16-49-14-12-47-10-8-41-2)37(53-38)35-31(43-4)20-27(24-39)21-32(35)44-5/h7-16,29-32H,17-28,33-36H2,1-6H3;25-28H,13-24,29-30H2,1-12H3;11-16H,7-10,17-30H2,1-6H3;20-23H,8-19,25-26H2,2-7H3
InChIKeyBJMLQYWVQWNOFC-UHFFFAOYSA-N
XLogP30.37
TPSA471.19 Ų
H-Bond Donors
H-Bond Acceptors53
Rotatable Bonds120
Heavy Atoms226
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003234.06
LogP ≤ 530.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

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

Analyze 2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;2,5-bis(2,6-diethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-2,5-bis(2-methoxy-4-methyl-6-phenylmethoxyphenyl)thiophene;4-[5-(4-isocyano-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;2,5-bis(2,6-diethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-2,5-bis(2-methoxy-4-methyl-6-phenylmethoxyphenyl)thiophene;4-[5-(4-isocyano-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxybenzonitrile?
The IUPAC name of 2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;2,5-bis(2,6-diethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-2,5-bis(2-methoxy-4-methyl-6-phenylmethoxyphenyl)thiophene;4-[5-(4-isocyano-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxybenzonitrile (CID 157368689) is 2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;2,5-bis(2,6-diethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-2,5-bis(2-methoxy-4-methyl-6-phenylmethoxyphenyl)thiophene;4-[5-(4-isocyano-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxybenzonitrile.
What is the SMILES notation for 2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;2,5-bis(2,6-diethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-2,5-bis(2-methoxy-4-methyl-6-phenylmethoxyphenyl)thiophene;4-[5-(4-isocyano-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxybenzonitrile?
The canonical SMILES for 2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;2,5-bis(2,6-diethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-2,5-bis(2-methoxy-4-methyl-6-phenylmethoxyphenyl)thiophene;4-[5-(4-isocyano-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxybenzonitrile is CCOc1cccc(OCC)c1-c1sc(-c2c(OCC)cccc2OCC)c(COCCOCCOCCOC)c1COCCOCCOCCOC.COCCOCCOCCOCc1c(-c2c(OC)cc(C(C)(C)C)cc2OC)sc(-c2c(OC)cc(C(C)(C)C)cc2OC)c1COCCOCCOCCOC.COCCOCCOCCOCc1c(-c2c(OC)cc(C)cc2OCc2ccccc2)sc(-c2c(OC)cc(C)cc2OCc2ccccc2)c1COCCOCCOCCOC.[C-]#[N+]c1cc(OC)c(-c2sc(-c3c(OC)cc(C#N)cc3OC)c(COCCOCCOCCOC)c2COCCOCCOCCOC)c(OC)c1.
What is the InChIKey of 2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;2,5-bis(2,6-diethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-2,5-bis(2-methoxy-4-methyl-6-phenylmethoxyphenyl)thiophene;4-[5-(4-isocyano-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxybenzonitrile?
The InChIKey is BJMLQYWVQWNOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64O12S.C44H68O12S.C40H60O12S.C38H50N2O12S/c1-37-29-43(53-5)47(45(31-37)61-33-39-13-9-7-10-14-39)49-41(35-59-27-25-57-23-21-55-19-17-51-3)42(36-60-28-26-58-24-22-56-20-18-52-4)50(63-49)48-44(54-6)30-38(2)32-46(48)62-34-40-15-11-8-12-16-40;1-43(2,3)31-25-35(47-9)39(36(26-31)48-10)41-33(29-55-23-21-53-19-17-51-15-13-45-7)34(30-56-24-22-54-20-18-52-16-14-46-8)42(57-41)40-37(49-11)27-32(44(4,5)6)28-38(40)50-12;1-7-49-33-13-11-14-34(50-8-2)37(33)39-31(29-47-27-25-45-23-21-43-19-17-41-5)32(30-48-28-26-46-24-22-44-20-18-42-6)40(53-39)38-35(51-9-3)15-12-16-36(38)52-10-4;1-40-28-22-33(45-6)36(34(23-28)46-7)38-30(26-52-19-17-50-15-13-48-11-9-42-3)29(25-51-18-16-49-14-12-47-10-8-41-2)37(53-38)35-31(43-4)20-27(24-39)21-32(35)44-5/h7-16,29-32H,17-28,33-36H2,1-6H3;25-28H,13-24,29-30H2,1-12H3;11-16H,7-10,17-30H2,1-6H3;20-23H,8-19,25-26H2,2-7H3.
What are the key properties of 2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;2,5-bis(2,6-diethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-2,5-bis(2-methoxy-4-methyl-6-phenylmethoxyphenyl)thiophene;4-[5-(4-isocyano-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxybenzonitrile?
2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;2,5-bis(2,6-diethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-2,5-bis(2-methoxy-4-methyl-6-phenylmethoxyphenyl)thiophene;4-[5-(4-isocyano-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxybenzonitrile has a molecular weight of 3234.06 g/mol, XLogP of 30.37, 120 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-tert-butyl-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;2,5-bis(2,6-diethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophene;3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-2,5-bis(2-methoxy-4-methyl-6-phenylmethoxyphenyl)thiophene;4-[5-(4-isocyano-2,6-dimethoxyphenyl)-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxybenzonitrile is sourced from PubChem (CID 157368689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).