2-bromo-5-(5-bromo-4-octylthiophen-2-yl)-3-octylthiophene;methane;2-[3-methyl-5-[5-(5-methyl-4-octylthiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]-5-(5-methyl-3-octoxythiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;trimethyl-[4-methyl-5-[5-(3-octoxy-5-trimethylstannylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]stannane

C99H144Br2N4O2S12Sn2 — CID 158448281

About 2-bromo-5-(5-bromo-4-octylthiophen-2-yl)-3-octylthiophene;methane;2-[3-methyl-5-[5-(5-methyl-4-octylthiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]-5-(5-methyl-3-octoxythiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;trimethyl-[4-methyl-5-[5-(3-octoxy-5-trimethylstannylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]stannane

2-bromo-5-(5-bromo-4-octylthiophen-2-yl)-3-octylthiophene;methane;2-[3-methyl-5-[5-(5-methyl-4-octylthiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]-5-(5-methyl-3-octoxythiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;trimethyl-[4-methyl-5-[5-(3-octoxy-5-trimethylstannylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]stannane (PubChem CID 158448281) has the molecular formula C99H144Br2N4O2S12Sn2 and a molecular weight of 2204.30 g/mol. Its IUPAC name is 2-bromo-5-(5-bromo-4-octylthiophen-2-yl)-3-octylthiophene;methane;2-[3-methyl-5-[5-(5-methyl-4-octylthiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]-5-(5-methyl-3-octoxythiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;trimethyl-[4-methyl-5-[5-(3-octoxy-5-trimethylstannylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]stannane.

Molecular Properties

• Compound Name: 2-bromo-5-(5-bromo-4-octylthiophen-2-yl)-3-octylthiophene;methane;2-[3-methyl-5-[5-(5-methyl-4-octylthiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]-5-(5-methyl-3-octoxythiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;trimethyl-[4-methyl-5-[5-(3-octoxy-5-trimethylstannylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]stannane
• PubChem CID: 158448281
• Molecular Formula: C99H144Br2N4O2S12Sn2
• Molecular Weight: 2204.30 g/mol
• Exact Mass: 2202.43
• IUPAC Name: 2-bromo-5-(5-bromo-4-octylthiophen-2-yl)-3-octylthiophene;methane;2-[3-methyl-5-[5-(5-methyl-4-octylthiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]-5-(5-methyl-3-octoxythiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;trimethyl-[4-methyl-5-[5-(3-octoxy-5-trimethylstannylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]stannane
• SMILES: C.CCCCCCCCOc1cc(C)sc1-c1nc2sc(-c3sc(-c4sc(-c5cc(CCCCCCCC)c(C)s5)cc4CCCCCCCC)cc3C)nc2s1.CCCCCCCCOc1cc([Sn](C)(C)C)sc1-c1nc2sc(-c3sc([Sn](C)(C)C)cc3C)nc2s1.CCCCCCCCc1cc(-c2cc(CCCCCCCC)c(Br)s2)sc1Br
• InChI: InChI=1S/C47H64N2OS6.C24H36Br2S2.C21H22N2OS4.CH4.6CH3.2Sn/c1-7-10-13-16-19-22-25-35-30-38(52-34(35)6)39-31-36(26-23-20-17-14-11-8-2)42(53-39)40-28-32(4)41(54-40)44-48-46-47(55-44)49-45(56-46)43-37(29-33(5)51-43)50-27-24-21-18-15-12-9-3;1-3-5-7-9-11-13-15-19-17-21(27-23(19)25)22-18-20(24(26)28-22)16-14-12-10-8-6-4-2;1-3-4-5-6-7-8-11-24-15-10-13-26-17(15)19-23-21-20(28-19)22-18(27-21)16-14(2)9-12-25-16;;;;;;;;;/h28-31H,7-27H2,1-6H3;17-18H,3-16H2,1-2H3;9-10H,3-8,11H2,1-2H3;1H4;6*1H3
• InChIKey: HDQUVHBTCUSMQF-UHFFFAOYSA-N
• XLogP: 38.93
• TPSA: 70.02 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 53
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2204.30
LogP ≤ 5	38.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(5-bromo-4-octylthiophen-2-yl)-3-octylthiophene;methane;2-[3-methyl-5-[5-(5-methyl-4-octylthiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]-5-(5-methyl-3-octoxythiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;trimethyl-[4-methyl-5-[5-(3-octoxy-5-trimethylstannylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]stannane?

The IUPAC name of 2-bromo-5-(5-bromo-4-octylthiophen-2-yl)-3-octylthiophene;methane;2-[3-methyl-5-[5-(5-methyl-4-octylthiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]-5-(5-methyl-3-octoxythiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;trimethyl-[4-methyl-5-[5-(3-octoxy-5-trimethylstannylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]stannane (CID 158448281) is 2-bromo-5-(5-bromo-4-octylthiophen-2-yl)-3-octylthiophene;methane;2-[3-methyl-5-[5-(5-methyl-4-octylthiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]-5-(5-methyl-3-octoxythiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;trimethyl-[4-methyl-5-[5-(3-octoxy-5-trimethylstannylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]stannane.

What is the SMILES notation for 2-bromo-5-(5-bromo-4-octylthiophen-2-yl)-3-octylthiophene;methane;2-[3-methyl-5-[5-(5-methyl-4-octylthiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]-5-(5-methyl-3-octoxythiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;trimethyl-[4-methyl-5-[5-(3-octoxy-5-trimethylstannylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]stannane?

The canonical SMILES for 2-bromo-5-(5-bromo-4-octylthiophen-2-yl)-3-octylthiophene;methane;2-[3-methyl-5-[5-(5-methyl-4-octylthiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]-5-(5-methyl-3-octoxythiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;trimethyl-[4-methyl-5-[5-(3-octoxy-5-trimethylstannylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]stannane is C.CCCCCCCCOc1cc(C)sc1-c1nc2sc(-c3sc(-c4sc(-c5cc(CCCCCCCC)c(C)s5)cc4CCCCCCCC)cc3C)nc2s1.CCCCCCCCOc1cc([Sn](C)(C)C)sc1-c1nc2sc(-c3sc([Sn](C)(C)C)cc3C)nc2s1.CCCCCCCCc1cc(-c2cc(CCCCCCCC)c(Br)s2)sc1Br.

What is the InChIKey of 2-bromo-5-(5-bromo-4-octylthiophen-2-yl)-3-octylthiophene;methane;2-[3-methyl-5-[5-(5-methyl-4-octylthiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]-5-(5-methyl-3-octoxythiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;trimethyl-[4-methyl-5-[5-(3-octoxy-5-trimethylstannylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]stannane?

The InChIKey is HDQUVHBTCUSMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64N2OS6.C24H36Br2S2.C21H22N2OS4.CH4.6CH3.2Sn/c1-7-10-13-16-19-22-25-35-30-38(52-34(35)6)39-31-36(26-23-20-17-14-11-8-2)42(53-39)40-28-32(4)41(54-40)44-48-46-47(55-44)49-45(56-46)43-37(29-33(5)51-43)50-27-24-21-18-15-12-9-3;1-3-5-7-9-11-13-15-19-17-21(27-23(19)25)22-18-20(24(26)28-22)16-14-12-10-8-6-4-2;1-3-4-5-6-7-8-11-24-15-10-13-26-17(15)19-23-21-20(28-19)22-18(27-21)16-14(2)9-12-25-16;;;;;;;;;/h28-31H,7-27H2,1-6H3;17-18H,3-16H2,1-2H3;9-10H,3-8,11H2,1-2H3;1H4;6*1H3;;.

What are the key properties of 2-bromo-5-(5-bromo-4-octylthiophen-2-yl)-3-octylthiophene;methane;2-[3-methyl-5-[5-(5-methyl-4-octylthiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]-5-(5-methyl-3-octoxythiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;trimethyl-[4-methyl-5-[5-(3-octoxy-5-trimethylstannylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]stannane?

2-bromo-5-(5-bromo-4-octylthiophen-2-yl)-3-octylthiophene;methane;2-[3-methyl-5-[5-(5-methyl-4-octylthiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]-5-(5-methyl-3-octoxythiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;trimethyl-[4-methyl-5-[5-(3-octoxy-5-trimethylstannylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]stannane has a molecular weight of 2204.30 g/mol, XLogP of 38.93, 53 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-(5-bromo-4-octylthiophen-2-yl)-3-octylthiophene;methane;2-[3-methyl-5-[5-(5-methyl-4-octylthiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]-5-(5-methyl-3-octoxythiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole;trimethyl-[4-methyl-5-[5-(3-octoxy-5-trimethylstannylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]stannane is sourced from PubChem (CID 158448281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).