4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-(5,9-diethyltridecan-7-yl)-4-methyl-10-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7-(5,9-diethyltridecan-7-yl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane

C86H110Br2N6S10Sn2 — CID 158015866

About 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-(5,9-diethyltridecan-7-yl)-4-methyl-10-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7-(5,9-diethyltridecan-7-yl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane

4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-(5,9-diethyltridecan-7-yl)-4-methyl-10-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7-(5,9-diethyltridecan-7-yl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane (PubChem CID 158015866) has the molecular formula C86H110Br2N6S10Sn2 and a molecular weight of 1945.77 g/mol. Its IUPAC name is 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-(5,9-diethyltridecan-7-yl)-4-methyl-10-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7-(5,9-diethyltridecan-7-yl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane.

Molecular Properties

• Compound Name: 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-(5,9-diethyltridecan-7-yl)-4-methyl-10-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7-(5,9-diethyltridecan-7-yl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane
• PubChem CID: 158015866
• Molecular Formula: C86H110Br2N6S10Sn2
• Molecular Weight: 1945.77 g/mol
• Exact Mass: 1944.24
• IUPAC Name: 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-(5,9-diethyltridecan-7-yl)-4-methyl-10-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7-(5,9-diethyltridecan-7-yl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane
• SMILES: Brc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1.CCCCC(CC)CC(CC(CC)CCCC)n1c2cc(C)sc2c2sc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nsnc45)s3)cc21.CCCCC(CC)CC(CC(CC)CCCC)n1c2cc([Sn](C)(C)C)sc2c2sc([Sn](C)(C)C)cc21
• InChI: InChI=1S/C41H49N3S5.C25H37NS2.C14H6Br2N2S3.6CH3.2Sn/c1-7-11-13-27(9-3)22-29(23-28(10-4)14-12-8-2)44-32-21-26(6)46-40(32)41-33(44)24-37(48-41)36-20-19-35(47-36)31-17-16-30(34-18-15-25(5)45-34)38-39(31)43-49-42-38;1-5-9-11-19(7-3)17-21(18-20(8-4)12-10-6-2)26-22-13-15-27-24(22)25-23(26)14-16-28-25;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;;;;;;;;/h15-21,24,27-29H,7-14,22-23H2,1-6H3;13-14,19-21H,5-12,17-18H2,1-4H3;1-6H;6*1H3
• InChIKey: FFLJCIMCWOTWCH-UHFFFAOYSA-N
• XLogP: 32.85
• TPSA: 61.42 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1945.77
LogP ≤ 5	32.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-(5,9-diethyltridecan-7-yl)-4-methyl-10-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7-(5,9-diethyltridecan-7-yl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane?

The IUPAC name of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-(5,9-diethyltridecan-7-yl)-4-methyl-10-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7-(5,9-diethyltridecan-7-yl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane (CID 158015866) is 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-(5,9-diethyltridecan-7-yl)-4-methyl-10-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7-(5,9-diethyltridecan-7-yl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane.

What is the SMILES notation for 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-(5,9-diethyltridecan-7-yl)-4-methyl-10-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7-(5,9-diethyltridecan-7-yl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane?

The canonical SMILES for 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-(5,9-diethyltridecan-7-yl)-4-methyl-10-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7-(5,9-diethyltridecan-7-yl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane is Brc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1.CCCCC(CC)CC(CC(CC)CCCC)n1c2cc(C)sc2c2sc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nsnc45)s3)cc21.CCCCC(CC)CC(CC(CC)CCCC)n1c2cc([Sn](C)(C)C)sc2c2sc([Sn](C)(C)C)cc21.

What is the InChIKey of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-(5,9-diethyltridecan-7-yl)-4-methyl-10-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7-(5,9-diethyltridecan-7-yl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane?

The InChIKey is FFLJCIMCWOTWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N3S5.C25H37NS2.C14H6Br2N2S3.6CH3.2Sn/c1-7-11-13-27(9-3)22-29(23-28(10-4)14-12-8-2)44-32-21-26(6)46-40(32)41-33(44)24-37(48-41)36-20-19-35(47-36)31-17-16-30(34-18-15-25(5)45-34)38-39(31)43-49-42-38;1-5-9-11-19(7-3)17-21(18-20(8-4)12-10-6-2)26-22-13-15-27-24(22)25-23(26)14-16-28-25;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;;;;;;;;/h15-21,24,27-29H,7-14,22-23H2,1-6H3;13-14,19-21H,5-12,17-18H2,1-4H3;1-6H;6*1H3;;.

What are the key properties of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-(5,9-diethyltridecan-7-yl)-4-methyl-10-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7-(5,9-diethyltridecan-7-yl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane?

4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-(5,9-diethyltridecan-7-yl)-4-methyl-10-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7-(5,9-diethyltridecan-7-yl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane has a molecular weight of 1945.77 g/mol, XLogP of 32.85, 33 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;7-(5,9-diethyltridecan-7-yl)-4-methyl-10-[5-[7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7-(5,9-diethyltridecan-7-yl)-10-trimethylstannyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane is sourced from PubChem (CID 158015866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).