methyl 4-[3,4-bis[4-(formyloxymethyl)phenyl]-2,5-bis[4-(3-hexylthiophen-2-yl)phenyl]-6-(4-methoxycarbonylphenyl)phenyl]benzoate;methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3-[4-(3-methylthiophen-2-yl)phenyl]-6-(4-thiophen-2-ylphenyl)phenyl]benzoate;bis(pentan-1-ol)

C139H134O18S4 — CID 162200047

About methyl 4-[3,4-bis[4-(formyloxymethyl)phenyl]-2,5-bis[4-(3-hexylthiophen-2-yl)phenyl]-6-(4-methoxycarbonylphenyl)phenyl]benzoate;methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3-[4-(3-methylthiophen-2-yl)phenyl]-6-(4-thiophen-2-ylphenyl)phenyl]benzoate;bis(pentan-1-ol)

methyl 4-[3,4-bis[4-(formyloxymethyl)phenyl]-2,5-bis[4-(3-hexylthiophen-2-yl)phenyl]-6-(4-methoxycarbonylphenyl)phenyl]benzoate;methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3-[4-(3-methylthiophen-2-yl)phenyl]-6-(4-thiophen-2-ylphenyl)phenyl]benzoate;bis(pentan-1-ol) (PubChem CID 162200047) has the molecular formula C139H134O18S4 and a molecular weight of 2220.85 g/mol. Its IUPAC name is methyl 4-[3,4-bis[4-(formyloxymethyl)phenyl]-2,5-bis[4-(3-hexylthiophen-2-yl)phenyl]-6-(4-methoxycarbonylphenyl)phenyl]benzoate;methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3-[4-(3-methylthiophen-2-yl)phenyl]-6-(4-thiophen-2-ylphenyl)phenyl]benzoate;bis(pentan-1-ol).

Molecular Properties

• Compound Name: methyl 4-[3,4-bis[4-(formyloxymethyl)phenyl]-2,5-bis[4-(3-hexylthiophen-2-yl)phenyl]-6-(4-methoxycarbonylphenyl)phenyl]benzoate;methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3-[4-(3-methylthiophen-2-yl)phenyl]-6-(4-thiophen-2-ylphenyl)phenyl]benzoate;bis(pentan-1-ol)
• PubChem CID: 162200047
• Molecular Formula: C139H134O18S4
• Molecular Weight: 2220.85 g/mol
• Exact Mass: 2218.85
• IUPAC Name: methyl 4-[3,4-bis[4-(formyloxymethyl)phenyl]-2,5-bis[4-(3-hexylthiophen-2-yl)phenyl]-6-(4-methoxycarbonylphenyl)phenyl]benzoate;methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3-[4-(3-methylthiophen-2-yl)phenyl]-6-(4-thiophen-2-ylphenyl)phenyl]benzoate;bis(pentan-1-ol)
• SMILES: CCCCCCc1ccsc1-c1ccc(-c2c(-c3ccc(COC=O)cc3)c(-c3ccc(COC=O)cc3)c(-c3ccc(-c4sccc4CCCCCC)cc3)c(-c3ccc(C(=O)OC)cc3)c2-c2ccc(C(=O)OC)cc2)cc1.CCCCCO.CCCCCO.COC(=O)c1ccc(-c2c(-c3ccc(C(=O)OC)cc3)c(-c3ccc(-c4sccc4C)cc3)c(-c3ccc(COC=O)cc3)c(-c3ccc(COC=O)cc3)c2-c2ccc(-c3cccs3)cc2)cc1
• InChI: InChI=1S/C70H66O8S2.C59H44O8S2.2C5H12O/c1-5-7-9-11-13-55-39-41-79-67(55)57-31-23-51(24-32-57)63-61(49-19-15-47(16-20-49)43-77-45-71)62(50-21-17-48(18-22-50)44-78-46-72)64(52-25-33-58(34-26-52)68-56(40-42-80-68)14-12-10-8-6-2)66(54-29-37-60(38-30-54)70(74)76-4)65(63)53-27-35-59(36-28-53)69(73)75-3;1-37-30-32-69-57(37)47-24-18-44(19-25-47)54-52(42-12-8-39(9-13-42)34-67-36-61)51(41-10-6-38(7-11-41)33-66-35-60)53(43-16-14-40(15-17-43)50-5-4-31-68-50)55(45-20-26-48(27-21-45)58(62)64-2)56(54)46-22-28-49(29-23-46)59(63)65-3;2*1-2-3-4-5-6/h15-42,45-46H,5-14,43-44H2,1-4H3;4-32,35-36H,33-34H2,1-3H3;2*6H,2-5H2,1H3
• InChIKey: ZRLORLSXGOWOMO-UHFFFAOYSA-N
• XLogP: 35.02
• TPSA: 250.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 48
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2220.85
LogP ≤ 5	35.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3,4-bis[4-(formyloxymethyl)phenyl]-2,5-bis[4-(3-hexylthiophen-2-yl)phenyl]-6-(4-methoxycarbonylphenyl)phenyl]benzoate;methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3-[4-(3-methylthiophen-2-yl)phenyl]-6-(4-thiophen-2-ylphenyl)phenyl]benzoate;bis(pentan-1-ol)?

The IUPAC name of methyl 4-[3,4-bis[4-(formyloxymethyl)phenyl]-2,5-bis[4-(3-hexylthiophen-2-yl)phenyl]-6-(4-methoxycarbonylphenyl)phenyl]benzoate;methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3-[4-(3-methylthiophen-2-yl)phenyl]-6-(4-thiophen-2-ylphenyl)phenyl]benzoate;bis(pentan-1-ol) (CID 162200047) is methyl 4-[3,4-bis[4-(formyloxymethyl)phenyl]-2,5-bis[4-(3-hexylthiophen-2-yl)phenyl]-6-(4-methoxycarbonylphenyl)phenyl]benzoate;methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3-[4-(3-methylthiophen-2-yl)phenyl]-6-(4-thiophen-2-ylphenyl)phenyl]benzoate;bis(pentan-1-ol).

What is the SMILES notation for methyl 4-[3,4-bis[4-(formyloxymethyl)phenyl]-2,5-bis[4-(3-hexylthiophen-2-yl)phenyl]-6-(4-methoxycarbonylphenyl)phenyl]benzoate;methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3-[4-(3-methylthiophen-2-yl)phenyl]-6-(4-thiophen-2-ylphenyl)phenyl]benzoate;bis(pentan-1-ol)?

The canonical SMILES for methyl 4-[3,4-bis[4-(formyloxymethyl)phenyl]-2,5-bis[4-(3-hexylthiophen-2-yl)phenyl]-6-(4-methoxycarbonylphenyl)phenyl]benzoate;methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3-[4-(3-methylthiophen-2-yl)phenyl]-6-(4-thiophen-2-ylphenyl)phenyl]benzoate;bis(pentan-1-ol) is CCCCCCc1ccsc1-c1ccc(-c2c(-c3ccc(COC=O)cc3)c(-c3ccc(COC=O)cc3)c(-c3ccc(-c4sccc4CCCCCC)cc3)c(-c3ccc(C(=O)OC)cc3)c2-c2ccc(C(=O)OC)cc2)cc1.CCCCCO.CCCCCO.COC(=O)c1ccc(-c2c(-c3ccc(C(=O)OC)cc3)c(-c3ccc(-c4sccc4C)cc3)c(-c3ccc(COC=O)cc3)c(-c3ccc(COC=O)cc3)c2-c2ccc(-c3cccs3)cc2)cc1.

What is the InChIKey of methyl 4-[3,4-bis[4-(formyloxymethyl)phenyl]-2,5-bis[4-(3-hexylthiophen-2-yl)phenyl]-6-(4-methoxycarbonylphenyl)phenyl]benzoate;methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3-[4-(3-methylthiophen-2-yl)phenyl]-6-(4-thiophen-2-ylphenyl)phenyl]benzoate;bis(pentan-1-ol)?

The InChIKey is ZRLORLSXGOWOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H66O8S2.C59H44O8S2.2C5H12O/c1-5-7-9-11-13-55-39-41-79-67(55)57-31-23-51(24-32-57)63-61(49-19-15-47(16-20-49)43-77-45-71)62(50-21-17-48(18-22-50)44-78-46-72)64(52-25-33-58(34-26-52)68-56(40-42-80-68)14-12-10-8-6-2)66(54-29-37-60(38-30-54)70(74)76-4)65(63)53-27-35-59(36-28-53)69(73)75-3;1-37-30-32-69-57(37)47-24-18-44(19-25-47)54-52(42-12-8-39(9-13-42)34-67-36-61)51(41-10-6-38(7-11-41)33-66-35-60)53(43-16-14-40(15-17-43)50-5-4-31-68-50)55(45-20-26-48(27-21-45)58(62)64-2)56(54)46-22-28-49(29-23-46)59(63)65-3;2*1-2-3-4-5-6/h15-42,45-46H,5-14,43-44H2,1-4H3;4-32,35-36H,33-34H2,1-3H3;2*6H,2-5H2,1H3.

What are the key properties of methyl 4-[3,4-bis[4-(formyloxymethyl)phenyl]-2,5-bis[4-(3-hexylthiophen-2-yl)phenyl]-6-(4-methoxycarbonylphenyl)phenyl]benzoate;methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3-[4-(3-methylthiophen-2-yl)phenyl]-6-(4-thiophen-2-ylphenyl)phenyl]benzoate;bis(pentan-1-ol)?

methyl 4-[3,4-bis[4-(formyloxymethyl)phenyl]-2,5-bis[4-(3-hexylthiophen-2-yl)phenyl]-6-(4-methoxycarbonylphenyl)phenyl]benzoate;methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3-[4-(3-methylthiophen-2-yl)phenyl]-6-(4-thiophen-2-ylphenyl)phenyl]benzoate;bis(pentan-1-ol) has a molecular weight of 2220.85 g/mol, XLogP of 35.02, 48 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3,4-bis[4-(formyloxymethyl)phenyl]-2,5-bis[4-(3-hexylthiophen-2-yl)phenyl]-6-(4-methoxycarbonylphenyl)phenyl]benzoate;methyl 4-[4,5-bis[4-(formyloxymethyl)phenyl]-2-(4-methoxycarbonylphenyl)-3-[4-(3-methylthiophen-2-yl)phenyl]-6-(4-thiophen-2-ylphenyl)phenyl]benzoate;bis(pentan-1-ol) is sourced from PubChem (CID 162200047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).