4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2,6-dibromo-4,8-didodecylthieno[2,3-f][1]benzothiole;4-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7-methyl-2,1,3-benzothiadiazole

C94H138B2Br2N4O4S6 — CID 123413658

IUPAC4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2,6-dibromo-4,8-didodecylthieno[2,3-f][1]benzothiole;4-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7-methyl-2,1,3-benzothiadiazole
SMILESCC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)c3nsnc23)OC1(C)C.CCCCCCCCCCCCc1c2cc(-c3ccc(C)c4nsnc34)sc2c(CCCCCCCCCCCC)c2cc(C)sc12.CCCCCCCCCCCCc1c2cc(Br)sc2c(CCCCCCCCCCCC)c2cc(Br)sc12
InChIInChI=1S/C42H60N2S3.C34H52Br2S2.C18H26B2N2O4S/c1-5-7-9-11-13-15-17-19-21-23-25-33-36-29-32(4)45-41(36)34(26-24-22-20-18-16-14-12-10-8-6-2)37-30-38(46-42(33)37)35-28-27-31(3)39-40(35)44-47-43-39;1-3-5-7-9-11-13-15-17-19-21-23-27-29-25-31(35)38-34(29)28(30-26-32(36)37-33(27)30)24-22-20-18-16-14-12-10-8-6-4-2;1-15(2)16(3,4)24-19(23-15)11-9-10-12(14-13(11)21-27-22-14)20-25-17(5,6)18(7,8)26-20/h27-30H,5-26H2,1-4H3;25-26H,3-24H2,1-2H3;9-10H,1-8H3
InChIKeyRXGRNMBKVAUKCT-UHFFFAOYSA-N
MW1762.00 g/mol
LogP32.19
Rot. Bonds47

About 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2,6-dibromo-4,8-didodecylthieno[2,3-f][1]benzothiole;4-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7-methyl-2,1,3-benzothiadiazole

4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2,6-dibromo-4,8-didodecylthieno[2,3-f][1]benzothiole;4-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7-methyl-2,1,3-benzothiadiazole (PubChem CID 123413658) has the molecular formula C94H138B2Br2N4O4S6 and a molecular weight of 1762.00 g/mol. Its IUPAC name is 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2,6-dibromo-4,8-didodecylthieno[2,3-f][1]benzothiole;4-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7-methyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2,6-dibromo-4,8-didodecylthieno[2,3-f][1]benzothiole;4-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7-methyl-2,1,3-benzothiadiazole
PubChem CID123413658
Molecular FormulaC94H138B2Br2N4O4S6
Molecular Weight1762.00 g/mol
Exact Mass1758.76
IUPAC Name4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2,6-dibromo-4,8-didodecylthieno[2,3-f][1]benzothiole;4-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7-methyl-2,1,3-benzothiadiazole
SMILESCC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)c3nsnc23)OC1(C)C.CCCCCCCCCCCCc1c2cc(-c3ccc(C)c4nsnc34)sc2c(CCCCCCCCCCCC)c2cc(C)sc12.CCCCCCCCCCCCc1c2cc(Br)sc2c(CCCCCCCCCCCC)c2cc(Br)sc12
InChIInChI=1S/C42H60N2S3.C34H52Br2S2.C18H26B2N2O4S/c1-5-7-9-11-13-15-17-19-21-23-25-33-36-29-32(4)45-41(36)34(26-24-22-20-18-16-14-12-10-8-6-2)37-30-38(46-42(33)37)35-28-27-31(3)39-40(35)44-47-43-39;1-3-5-7-9-11-13-15-17-19-21-23-27-29-25-31(35)38-34(29)28(30-26-32(36)37-33(27)30)24-22-20-18-16-14-12-10-8-6-4-2;1-15(2)16(3,4)24-19(23-15)11-9-10-12(14-13(11)21-27-22-14)20-25-17(5,6)18(7,8)26-20/h27-30H,5-26H2,1-4H3;25-26H,3-24H2,1-2H3;9-10H,1-8H3
InChIKeyRXGRNMBKVAUKCT-UHFFFAOYSA-N
XLogP32.19
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds47
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001762.00
LogP ≤ 532.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2,6-dibromo-4,8-didodecylthieno[2,3-f][1]benzothiole;4-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7-methyl-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2,6-dibromo-4,8-didodecylthieno[2,3-f][1]benzothiole;4-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7-methyl-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2,6-dibromo-4,8-didodecylthieno[2,3-f][1]benzothiole;4-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7-methyl-2,1,3-benzothiadiazole (CID 123413658) is 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2,6-dibromo-4,8-didodecylthieno[2,3-f][1]benzothiole;4-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7-methyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2,6-dibromo-4,8-didodecylthieno[2,3-f][1]benzothiole;4-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7-methyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2,6-dibromo-4,8-didodecylthieno[2,3-f][1]benzothiole;4-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7-methyl-2,1,3-benzothiadiazole is CC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)c3nsnc23)OC1(C)C.CCCCCCCCCCCCc1c2cc(-c3ccc(C)c4nsnc34)sc2c(CCCCCCCCCCCC)c2cc(C)sc12.CCCCCCCCCCCCc1c2cc(Br)sc2c(CCCCCCCCCCCC)c2cc(Br)sc12.
What is the InChIKey of 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2,6-dibromo-4,8-didodecylthieno[2,3-f][1]benzothiole;4-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7-methyl-2,1,3-benzothiadiazole?
The InChIKey is RXGRNMBKVAUKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N2S3.C34H52Br2S2.C18H26B2N2O4S/c1-5-7-9-11-13-15-17-19-21-23-25-33-36-29-32(4)45-41(36)34(26-24-22-20-18-16-14-12-10-8-6-2)37-30-38(46-42(33)37)35-28-27-31(3)39-40(35)44-47-43-39;1-3-5-7-9-11-13-15-17-19-21-23-27-29-25-31(35)38-34(29)28(30-26-32(36)37-33(27)30)24-22-20-18-16-14-12-10-8-6-4-2;1-15(2)16(3,4)24-19(23-15)11-9-10-12(14-13(11)21-27-22-14)20-25-17(5,6)18(7,8)26-20/h27-30H,5-26H2,1-4H3;25-26H,3-24H2,1-2H3;9-10H,1-8H3.
What are the key properties of 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2,6-dibromo-4,8-didodecylthieno[2,3-f][1]benzothiole;4-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7-methyl-2,1,3-benzothiadiazole?
4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2,6-dibromo-4,8-didodecylthieno[2,3-f][1]benzothiole;4-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7-methyl-2,1,3-benzothiadiazole has a molecular weight of 1762.00 g/mol, XLogP of 32.19, 47 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2,6-dibromo-4,8-didodecylthieno[2,3-f][1]benzothiole;4-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7-methyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 123413658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).