2,5-bis(5-bromo-3-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;2-(3,5-dimethylthiophen-2-yl)-5-[5-(9-icosyl-7-methylcarbazol-2-yl)-3-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

C106H140B2Br2N6O4S8 — CID 159645104

About 2,5-bis(5-bromo-3-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;2-(3,5-dimethylthiophen-2-yl)-5-[5-(9-icosyl-7-methylcarbazol-2-yl)-3-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

2,5-bis(5-bromo-3-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;2-(3,5-dimethylthiophen-2-yl)-5-[5-(9-icosyl-7-methylcarbazol-2-yl)-3-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 159645104) has the molecular formula C106H140B2Br2N6O4S8 and a molecular weight of 2000.29 g/mol. Its IUPAC name is 2,5-bis(5-bromo-3-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;2-(3,5-dimethylthiophen-2-yl)-5-[5-(9-icosyl-7-methylcarbazol-2-yl)-3-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

• Compound Name: 2,5-bis(5-bromo-3-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;2-(3,5-dimethylthiophen-2-yl)-5-[5-(9-icosyl-7-methylcarbazol-2-yl)-3-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
• PubChem CID: 159645104
• Molecular Formula: C106H140B2Br2N6O4S8
• Molecular Weight: 2000.29 g/mol
• Exact Mass: 1996.73
• IUPAC Name: 2,5-bis(5-bromo-3-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;2-(3,5-dimethylthiophen-2-yl)-5-[5-(9-icosyl-7-methylcarbazol-2-yl)-3-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
• SMILES: CCCCCCCCCCCCCCCCCCCCn1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCCCCCCCCCCCCCn1c2cc(C)ccc2c2ccc(-c3cc(C)c(-c4nc5sc(-c6sc(C)cc6C)nc5s4)s3)cc21.Cc1cc(Br)sc1-c1nc2sc(-c3sc(Br)cc3C)nc2s1
• InChI: InChI=1S/C48H61N3S4.C44H71B2NO4.C14H8Br2N2S4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-51-40-29-33(2)24-26-38(40)39-27-25-37(32-41(39)51)42-31-35(4)44(53-42)46-50-48-47(55-46)49-45(54-48)43-34(3)30-36(5)52-43;1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32-47-39-33-35(45-48-41(2,3)42(4,5)49-45)28-30-37(39)38-31-29-36(34-40(38)47)46-50-43(6,7)44(8,9)51-46;1-5-3-7(15)19-9(5)11-17-13-14(21-11)18-12(22-13)10-6(2)4-8(16)20-10/h24-27,29-32H,6-23,28H2,1-5H3;28-31,33-34H,10-27,32H2,1-9H3;3-4H,1-2H3
• InChIKey: MQVXXQGJJWOTNR-UHFFFAOYSA-N
• XLogP: 36.05
• TPSA: 98.34 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 45
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2000.29
LogP ≤ 5	36.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(5-bromo-3-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;2-(3,5-dimethylthiophen-2-yl)-5-[5-(9-icosyl-7-methylcarbazol-2-yl)-3-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?

The IUPAC name of 2,5-bis(5-bromo-3-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;2-(3,5-dimethylthiophen-2-yl)-5-[5-(9-icosyl-7-methylcarbazol-2-yl)-3-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 159645104) is 2,5-bis(5-bromo-3-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;2-(3,5-dimethylthiophen-2-yl)-5-[5-(9-icosyl-7-methylcarbazol-2-yl)-3-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

What is the SMILES notation for 2,5-bis(5-bromo-3-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;2-(3,5-dimethylthiophen-2-yl)-5-[5-(9-icosyl-7-methylcarbazol-2-yl)-3-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?

The canonical SMILES for 2,5-bis(5-bromo-3-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;2-(3,5-dimethylthiophen-2-yl)-5-[5-(9-icosyl-7-methylcarbazol-2-yl)-3-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is CCCCCCCCCCCCCCCCCCCCn1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCCCCCCCCCCCCCn1c2cc(C)ccc2c2ccc(-c3cc(C)c(-c4nc5sc(-c6sc(C)cc6C)nc5s4)s3)cc21.Cc1cc(Br)sc1-c1nc2sc(-c3sc(Br)cc3C)nc2s1.

What is the InChIKey of 2,5-bis(5-bromo-3-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;2-(3,5-dimethylthiophen-2-yl)-5-[5-(9-icosyl-7-methylcarbazol-2-yl)-3-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?

The InChIKey is MQVXXQGJJWOTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61N3S4.C44H71B2NO4.C14H8Br2N2S4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-51-40-29-33(2)24-26-38(40)39-27-25-37(32-41(39)51)42-31-35(4)44(53-42)46-50-48-47(55-46)49-45(54-48)43-34(3)30-36(5)52-43;1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32-47-39-33-35(45-48-41(2,3)42(4,5)49-45)28-30-37(39)38-31-29-36(34-40(38)47)46-50-43(6,7)44(8,9)51-46;1-5-3-7(15)19-9(5)11-17-13-14(21-11)18-12(22-13)10-6(2)4-8(16)20-10/h24-27,29-32H,6-23,28H2,1-5H3;28-31,33-34H,10-27,32H2,1-9H3;3-4H,1-2H3.

What are the key properties of 2,5-bis(5-bromo-3-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;2-(3,5-dimethylthiophen-2-yl)-5-[5-(9-icosyl-7-methylcarbazol-2-yl)-3-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?

2,5-bis(5-bromo-3-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;2-(3,5-dimethylthiophen-2-yl)-5-[5-(9-icosyl-7-methylcarbazol-2-yl)-3-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 2000.29 g/mol, XLogP of 36.05, 45 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(5-bromo-3-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;2-(3,5-dimethylthiophen-2-yl)-5-[5-(9-icosyl-7-methylcarbazol-2-yl)-3-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 159645104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).