4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-heptadecan-9-yl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4-[5-[9-heptadecan-9-yl-6-[5-[4-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-3-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole

C184H234B4Br2N8O8S9 — CID 159921318

IUPAC4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-heptadecan-9-yl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4-[5-[9-heptadecan-9-yl-6-[5-[4-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-3-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESBrc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1.CCCCCCCCC(CCCCCCCC)n1c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nsnc45)s3)cc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6cc(C)ccc6-7)s5)c5nsnc45)s3)ccc21.CCCCCCCCC(CCCCCCCC)n1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C88H99N5S6.C41H65B2NO4.C41H64B2O4.C14H6Br2N2S3/c1-7-11-15-19-23-27-31-64(32-28-24-20-16-12-8-2)93-75-44-36-61(77-47-50-81(95-77)68-41-40-67(80-46-34-60(6)94-80)84-85(68)90-98-89-84)56-71(75)72-57-62(37-45-76(72)93)78-48-51-82(96-78)69-42-43-70(87-86(69)91-99-92-87)83-52-49-79(97-83)63-35-39-66-65-38-33-59(5)55-73(65)88(74(66)58-63,53-29-25-21-17-13-9-3)54-30-26-22-18-14-10-4;1-11-13-15-17-19-21-23-33(24-22-20-18-16-14-12-2)44-36-27-25-31(42-45-38(3,4)39(5,6)46-42)29-34(36)35-30-32(26-28-37(35)44)43-47-40(7,8)41(9,10)48-43;1-11-13-15-17-19-21-27-41(28-22-20-18-16-14-12-2)35-29-31(42-44-37(3,4)38(5,6)45-42)23-25-33(35)34-26-24-32(30-36(34)41)43-46-39(7,8)40(9,10)47-43;15-11-5-3-9(19-11)7-1-2-8(10-4-6-12(16)20-10)14-13(7)17-21-18-14/h33-52,55-58,64H,7-32,53-54H2,1-6H3;25-30,33H,11-24H2,1-10H3;23-26,29-30H,11-22,27-28H2,1-10H3;1-6H
InChIKeyNYKWYYFAGIRRTG-UHFFFAOYSA-N
MW3177.60 g/mol
LogP57.31
Rot. Bonds71

About 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-heptadecan-9-yl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4-[5-[9-heptadecan-9-yl-6-[5-[4-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-3-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole

4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-heptadecan-9-yl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4-[5-[9-heptadecan-9-yl-6-[5-[4-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-3-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 159921318) has the molecular formula C184H234B4Br2N8O8S9 and a molecular weight of 3177.60 g/mol. Its IUPAC name is 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-heptadecan-9-yl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4-[5-[9-heptadecan-9-yl-6-[5-[4-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-3-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-heptadecan-9-yl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4-[5-[9-heptadecan-9-yl-6-[5-[4-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-3-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID159921318
Molecular FormulaC184H234B4Br2N8O8S9
Molecular Weight3177.60 g/mol
Exact Mass3173.44
IUPAC Name4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-heptadecan-9-yl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4-[5-[9-heptadecan-9-yl-6-[5-[4-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-3-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESBrc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1.CCCCCCCCC(CCCCCCCC)n1c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nsnc45)s3)cc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6cc(C)ccc6-7)s5)c5nsnc45)s3)ccc21.CCCCCCCCC(CCCCCCCC)n1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C88H99N5S6.C41H65B2NO4.C41H64B2O4.C14H6Br2N2S3/c1-7-11-15-19-23-27-31-64(32-28-24-20-16-12-8-2)93-75-44-36-61(77-47-50-81(95-77)68-41-40-67(80-46-34-60(6)94-80)84-85(68)90-98-89-84)56-71(75)72-57-62(37-45-76(72)93)78-48-51-82(96-78)69-42-43-70(87-86(69)91-99-92-87)83-52-49-79(97-83)63-35-39-66-65-38-33-59(5)55-73(65)88(74(66)58-63,53-29-25-21-17-13-9-3)54-30-26-22-18-14-10-4;1-11-13-15-17-19-21-23-33(24-22-20-18-16-14-12-2)44-36-27-25-31(42-45-38(3,4)39(5,6)46-42)29-34(36)35-30-32(26-28-37(35)44)43-47-40(7,8)41(9,10)48-43;1-11-13-15-17-19-21-27-41(28-22-20-18-16-14-12-2)35-29-31(42-44-37(3,4)38(5,6)45-42)23-25-33(35)34-26-24-32(30-36(34)41)43-46-39(7,8)40(9,10)47-43;15-11-5-3-9(19-11)7-1-2-8(10-4-6-12(16)20-10)14-13(7)17-21-18-14/h33-52,55-58,64H,7-32,53-54H2,1-6H3;25-30,33H,11-24H2,1-10H3;23-26,29-30H,11-22,27-28H2,1-10H3;1-6H
InChIKeyNYKWYYFAGIRRTG-UHFFFAOYSA-N
XLogP57.31
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds71
Heavy Atoms215
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003177.60
LogP ≤ 557.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-heptadecan-9-yl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4-[5-[9-heptadecan-9-yl-6-[5-[4-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-3-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-heptadecan-9-yl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4-[5-[9-heptadecan-9-yl-6-[5-[4-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-3-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-heptadecan-9-yl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4-[5-[9-heptadecan-9-yl-6-[5-[4-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-3-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 159921318) is 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-heptadecan-9-yl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4-[5-[9-heptadecan-9-yl-6-[5-[4-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-3-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-heptadecan-9-yl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4-[5-[9-heptadecan-9-yl-6-[5-[4-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-3-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-heptadecan-9-yl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4-[5-[9-heptadecan-9-yl-6-[5-[4-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-3-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is Brc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1.CCCCCCCCC(CCCCCCCC)n1c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nsnc45)s3)cc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6cc(C)ccc6-7)s5)c5nsnc45)s3)ccc21.CCCCCCCCC(CCCCCCCC)n1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-heptadecan-9-yl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4-[5-[9-heptadecan-9-yl-6-[5-[4-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-3-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is NYKWYYFAGIRRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H99N5S6.C41H65B2NO4.C41H64B2O4.C14H6Br2N2S3/c1-7-11-15-19-23-27-31-64(32-28-24-20-16-12-8-2)93-75-44-36-61(77-47-50-81(95-77)68-41-40-67(80-46-34-60(6)94-80)84-85(68)90-98-89-84)56-71(75)72-57-62(37-45-76(72)93)78-48-51-82(96-78)69-42-43-70(87-86(69)91-99-92-87)83-52-49-79(97-83)63-35-39-66-65-38-33-59(5)55-73(65)88(74(66)58-63,53-29-25-21-17-13-9-3)54-30-26-22-18-14-10-4;1-11-13-15-17-19-21-23-33(24-22-20-18-16-14-12-2)44-36-27-25-31(42-45-38(3,4)39(5,6)46-42)29-34(36)35-30-32(26-28-37(35)44)43-47-40(7,8)41(9,10)48-43;1-11-13-15-17-19-21-27-41(28-22-20-18-16-14-12-2)35-29-31(42-44-37(3,4)38(5,6)45-42)23-25-33(35)34-26-24-32(30-36(34)41)43-46-39(7,8)40(9,10)47-43;15-11-5-3-9(19-11)7-1-2-8(10-4-6-12(16)20-10)14-13(7)17-21-18-14/h33-52,55-58,64H,7-32,53-54H2,1-6H3;25-30,33H,11-24H2,1-10H3;23-26,29-30H,11-22,27-28H2,1-10H3;1-6H.
What are the key properties of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-heptadecan-9-yl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4-[5-[9-heptadecan-9-yl-6-[5-[4-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-3-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-heptadecan-9-yl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4-[5-[9-heptadecan-9-yl-6-[5-[4-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-3-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 3177.60 g/mol, XLogP of 57.31, 71 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9-heptadecan-9-yl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4-[5-[9-heptadecan-9-yl-6-[5-[4-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]carbazol-3-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 159921318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).