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

C184H236B4Br2N10O8S9 — CID 158644550

IUPAC4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;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-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESBrc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1.CCCCCCCCC(CCCCCCCC)n1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCC(CCCCCCCC)n1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CCCCCCCCC(CCCCCCCC)n1c2ccc(C)cc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c8ccc(-c9ccc(-c%10ccc(-c%11ccc(C)s%11)c%11nsnc%10%11)s9)cc8n(C(CCCCCCCC)CCCCCCCC)c7c6)s5)c5nsnc45)s3)ccc21
InChIInChI=1S/C88H100N6S6.2C41H65B2NO4.C14H6Br2N2S3/c1-7-11-15-19-23-27-31-64(32-28-24-20-16-12-8-2)93-74-46-35-59(5)55-72(74)73-56-61(39-47-75(73)93)78-49-52-82(96-78)70-44-45-71(88-87(70)91-100-92-88)84-54-51-80(98-84)63-38-41-67-66-40-37-62(79-50-53-83(97-79)69-43-42-68(81-48-36-60(6)95-81)85-86(69)90-99-89-85)57-76(66)94(77(67)58-63)65(33-29-25-21-17-13-9-3)34-30-26-22-18-14-10-4;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;1-11-13-15-17-19-21-23-33(24-22-20-18-16-14-12-2)44-36-29-31(42-45-38(3,4)39(5,6)46-42)25-27-34(36)35-28-26-32(30-37(35)44)43-47-40(7,8)41(9,10)48-43;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/h35-58,64-65H,7-34H2,1-6H3;2*25-30,33H,11-24H2,1-10H3;1-6H
InChIKeyIAUNEGJEZHAHKC-UHFFFAOYSA-N
MW3207.63 g/mol
LogP58.07
Rot. Bonds73

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

4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;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-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 158644550) has the molecular formula C184H236B4Br2N10O8S9 and a molecular weight of 3207.63 g/mol. Its IUPAC name is 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;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-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-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;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;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-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID158644550
Molecular FormulaC184H236B4Br2N10O8S9
Molecular Weight3207.63 g/mol
Exact Mass3203.46
IUPAC Name4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;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-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESBrc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1.CCCCCCCCC(CCCCCCCC)n1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCC(CCCCCCCC)n1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CCCCCCCCC(CCCCCCCC)n1c2ccc(C)cc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c8ccc(-c9ccc(-c%10ccc(-c%11ccc(C)s%11)c%11nsnc%10%11)s9)cc8n(C(CCCCCCCC)CCCCCCCC)c7c6)s5)c5nsnc45)s3)ccc21
InChIInChI=1S/C88H100N6S6.2C41H65B2NO4.C14H6Br2N2S3/c1-7-11-15-19-23-27-31-64(32-28-24-20-16-12-8-2)93-74-46-35-59(5)55-72(74)73-56-61(39-47-75(73)93)78-49-52-82(96-78)70-44-45-71(88-87(70)91-100-92-88)84-54-51-80(98-84)63-38-41-67-66-40-37-62(79-50-53-83(97-79)69-43-42-68(81-48-36-60(6)95-81)85-86(69)90-99-89-85)57-76(66)94(77(67)58-63)65(33-29-25-21-17-13-9-3)34-30-26-22-18-14-10-4;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;1-11-13-15-17-19-21-23-33(24-22-20-18-16-14-12-2)44-36-29-31(42-45-38(3,4)39(5,6)46-42)25-27-34(36)35-28-26-32(30-37(35)44)43-47-40(7,8)41(9,10)48-43;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/h35-58,64-65H,7-34H2,1-6H3;2*25-30,33H,11-24H2,1-10H3;1-6H
InChIKeyIAUNEGJEZHAHKC-UHFFFAOYSA-N
XLogP58.07
TPSA170.90 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds73
Heavy Atoms217
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003207.63
LogP ≤ 558.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

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;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;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-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-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;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;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-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-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;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;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-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 158644550) is 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;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-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-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;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;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-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-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;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;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-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is Brc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1.CCCCCCCCC(CCCCCCCC)n1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCC(CCCCCCCC)n1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CCCCCCCCC(CCCCCCCC)n1c2ccc(C)cc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c8ccc(-c9ccc(-c%10ccc(-c%11ccc(C)s%11)c%11nsnc%10%11)s9)cc8n(C(CCCCCCCC)CCCCCCCC)c7c6)s5)c5nsnc45)s3)ccc21.
What is the InChIKey of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;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-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is IAUNEGJEZHAHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H100N6S6.2C41H65B2NO4.C14H6Br2N2S3/c1-7-11-15-19-23-27-31-64(32-28-24-20-16-12-8-2)93-74-46-35-59(5)55-72(74)73-56-61(39-47-75(73)93)78-49-52-82(96-78)70-44-45-71(88-87(70)91-100-92-88)84-54-51-80(98-84)63-38-41-67-66-40-37-62(79-50-53-83(97-79)69-43-42-68(81-48-36-60(6)95-81)85-86(69)90-99-89-85)57-76(66)94(77(67)58-63)65(33-29-25-21-17-13-9-3)34-30-26-22-18-14-10-4;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;1-11-13-15-17-19-21-23-33(24-22-20-18-16-14-12-2)44-36-29-31(42-45-38(3,4)39(5,6)46-42)25-27-34(36)35-28-26-32(30-37(35)44)43-47-40(7,8)41(9,10)48-43;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/h35-58,64-65H,7-34H2,1-6H3;2*25-30,33H,11-24H2,1-10H3;1-6H.
What are the key properties of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;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-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;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-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 3207.63 g/mol, XLogP of 58.07, 73 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;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-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 158644550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).