diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;tri(propan-2-yl)-(6-tributylstannyl-1-benzothiophen-2-yl)silane

C87H122Cl2O8S7Si3Sn — CID 158364176

About diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;tri(propan-2-yl)-(6-tributylstannyl-1-benzothiophen-2-yl)silane

diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;tri(propan-2-yl)-(6-tributylstannyl-1-benzothiophen-2-yl)silane (PubChem CID 158364176) has the molecular formula C87H122Cl2O8S7Si3Sn and a molecular weight of 1794.27 g/mol. Its IUPAC name is diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;tri(propan-2-yl)-(6-tributylstannyl-1-benzothiophen-2-yl)silane.

Molecular Properties

• Compound Name: diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;tri(propan-2-yl)-(6-tributylstannyl-1-benzothiophen-2-yl)silane
• PubChem CID: 158364176
• Molecular Formula: C87H122Cl2O8S7Si3Sn
• Molecular Weight: 1794.27 g/mol
• Exact Mass: 1792.49
• IUPAC Name: diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;tri(propan-2-yl)-(6-tributylstannyl-1-benzothiophen-2-yl)silane
• SMILES: CCCC[Sn](CCCC)(CCCC)c1ccc2cc([Si](C(C)C)(C(C)C)C(C)C)sc2c1.CCOC(=O)c1c(-c2ccc3cc([Si](C(C)C)(C(C)C)C(C)C)sc3c2)sc2c(C(=O)OCC)c(-c3ccc4cc([Si](C(C)C)(C(C)C)C(C)C)sc4c3)sc12.CCOC(=O)c1c(Cl)sc2c(C(=O)OCC)c(Cl)sc12
• InChI: InChI=1S/C46H60O4S4Si2.C17H25SSi.C12H10Cl2O4S2.3C4H9.Sn/c1-15-49-45(47)39-41(33-19-17-31-23-37(51-35(31)21-33)55(25(3)4,26(5)6)27(7)8)53-44-40(46(48)50-16-2)42(54-43(39)44)34-20-18-32-24-38(52-36(32)22-34)56(28(9)10,29(11)12)30(13)14;1-12(2)19(13(3)4,14(5)6)17-11-15-9-7-8-10-16(15)18-17;1-3-17-11(15)5-7-8(20-9(5)13)6(10(14)19-7)12(16)18-4-2;3*1-3-4-2;/h17-30H,15-16H2,1-14H3;7,9-14H,1-6H3;3-4H2,1-2H3;3*1,3-4H2,2H3
• InChIKey: GTVBFXSNHOCBEI-UHFFFAOYSA-N
• XLogP: 29.32
• TPSA: 105.20 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1794.27
LogP ≤ 5	29.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;tri(propan-2-yl)-(6-tributylstannyl-1-benzothiophen-2-yl)silane?

The IUPAC name of diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;tri(propan-2-yl)-(6-tributylstannyl-1-benzothiophen-2-yl)silane (CID 158364176) is diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;tri(propan-2-yl)-(6-tributylstannyl-1-benzothiophen-2-yl)silane.

What is the SMILES notation for diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;tri(propan-2-yl)-(6-tributylstannyl-1-benzothiophen-2-yl)silane?

The canonical SMILES for diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;tri(propan-2-yl)-(6-tributylstannyl-1-benzothiophen-2-yl)silane is CCCC[Sn](CCCC)(CCCC)c1ccc2cc([Si](C(C)C)(C(C)C)C(C)C)sc2c1.CCOC(=O)c1c(-c2ccc3cc([Si](C(C)C)(C(C)C)C(C)C)sc3c2)sc2c(C(=O)OCC)c(-c3ccc4cc([Si](C(C)C)(C(C)C)C(C)C)sc4c3)sc12.CCOC(=O)c1c(Cl)sc2c(C(=O)OCC)c(Cl)sc12.

What is the InChIKey of diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;tri(propan-2-yl)-(6-tributylstannyl-1-benzothiophen-2-yl)silane?

The InChIKey is GTVBFXSNHOCBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60O4S4Si2.C17H25SSi.C12H10Cl2O4S2.3C4H9.Sn/c1-15-49-45(47)39-41(33-19-17-31-23-37(51-35(31)21-33)55(25(3)4,26(5)6)27(7)8)53-44-40(46(48)50-16-2)42(54-43(39)44)34-20-18-32-24-38(52-36(32)22-34)56(28(9)10,29(11)12)30(13)14;1-12(2)19(13(3)4,14(5)6)17-11-15-9-7-8-10-16(15)18-17;1-3-17-11(15)5-7-8(20-9(5)13)6(10(14)19-7)12(16)18-4-2;3*1-3-4-2;/h17-30H,15-16H2,1-14H3;7,9-14H,1-6H3;3-4H2,1-2H3;3*1,3-4H2,2H3;.

What are the key properties of diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;tri(propan-2-yl)-(6-tributylstannyl-1-benzothiophen-2-yl)silane?

diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;tri(propan-2-yl)-(6-tributylstannyl-1-benzothiophen-2-yl)silane has a molecular weight of 1794.27 g/mol, XLogP of 29.32, 32 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2,5-bis[2-tri(propan-2-yl)silyl-1-benzothiophen-6-yl]thieno[3,2-b]thiophene-3,6-dicarboxylate;diethyl 2,5-dichlorothieno[3,2-b]thiophene-3,6-dicarboxylate;tri(propan-2-yl)-(6-tributylstannyl-1-benzothiophen-2-yl)silane is sourced from PubChem (CID 158364176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).