7-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene

C149H177Br4N15S19SiSn — CID 159409433

About 7-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene

7-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene (PubChem CID 159409433) has the molecular formula C149H177Br4N15S19SiSn and a molecular weight of 3253.85 g/mol. Its IUPAC name is 7-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene.

Molecular Properties

• Compound Name: 7-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene
• PubChem CID: 159409433
• Molecular Formula: C149H177Br4N15S19SiSn
• Molecular Weight: 3253.85 g/mol
• Exact Mass: 3247.45
• IUPAC Name: 7-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene
• SMILES: Brc1cnc(Br)c2nsnc12.CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(C)sc2-c2sc([Sn](C)(C)C)cc21.CCCCCCc1ccc(-c2ccc(-c3ncc(-c4cc5c(s4)-c4sc(-c6cnc(-c7ccc(-c8ccc(CCCCCC)s8)s7)c7nsnc67)cc4C5(CC(CC)CCCC)CC(CC)CCCC)c4nsnc34)s2)s1.CCCCCCc1ccc(-c2ccc(-c3ncc(Br)c4nsnc34)s2)s1.CCCCCCc1ccc(-c2ccc(-c3ncc(Br)c4nsnc34)s2)s1.CCCCCCc1ccc(-c2ccc(C)s2)s1
• InChI: InChI=1S/C63H72N6S8.C25H39S2Si.2C19H18BrN3S3.C15H20S2.C5HBr2N3S.3CH3.Sn/c1-7-13-17-19-23-41-25-27-47(70-41)49-29-31-51(72-49)57-59-55(66-76-68-59)43(37-64-57)53-33-45-61(74-53)62-46(63(45,35-39(11-5)21-15-9-3)36-40(12-6)22-16-10-4)34-54(75-62)44-38-65-58(60-56(44)67-77-69-60)52-32-30-50(73-52)48-28-26-42(71-48)24-20-18-14-8-2;1-6-10-12-20(8-3)17-28(18-21(9-4)13-11-7-2)22-14-15-26-24(22)25-23(28)16-19(5)27-25;2*1-2-3-4-5-6-12-7-8-14(24-12)15-9-10-16(25-15)18-19-17(22-26-23-19)13(20)11-21-18;1-3-4-5-6-7-13-9-11-15(17-13)14-10-8-12(2)16-14;6-2-1-8-5(7)4-3(2)9-11-10-4;;;;/h25-34,37-40H,7-24,35-36H2,1-6H3;14,16,20-21H,6-13,17-18H2,1-5H3;2*7-11H,2-6H2,1H3;8-11H,3-7H2,1-2H3;1H;3*1H3
• InChIKey: LOJQPOKNTOFKDX-UHFFFAOYSA-N
• XLogP: 54.60
• TPSA: 193.35 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 61
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3253.85
LogP ≤ 5	54.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene?

The IUPAC name of 7-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene (CID 159409433) is 7-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene.

What is the SMILES notation for 7-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene?

The canonical SMILES for 7-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene is Brc1cnc(Br)c2nsnc12.CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(C)sc2-c2sc([Sn](C)(C)C)cc21.CCCCCCc1ccc(-c2ccc(-c3ncc(-c4cc5c(s4)-c4sc(-c6cnc(-c7ccc(-c8ccc(CCCCCC)s8)s7)c7nsnc67)cc4C5(CC(CC)CCCC)CC(CC)CCCC)c4nsnc34)s2)s1.CCCCCCc1ccc(-c2ccc(-c3ncc(Br)c4nsnc34)s2)s1.CCCCCCc1ccc(-c2ccc(-c3ncc(Br)c4nsnc34)s2)s1.CCCCCCc1ccc(-c2ccc(C)s2)s1.

What is the InChIKey of 7-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene?

The InChIKey is LOJQPOKNTOFKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H72N6S8.C25H39S2Si.2C19H18BrN3S3.C15H20S2.C5HBr2N3S.3CH3.Sn/c1-7-13-17-19-23-41-25-27-47(70-41)49-29-31-51(72-49)57-59-55(66-76-68-59)43(37-64-57)53-33-45-61(74-53)62-46(63(45,35-39(11-5)21-15-9-3)36-40(12-6)22-16-10-4)34-54(75-62)44-38-65-58(60-56(44)67-77-69-60)52-32-30-50(73-52)48-28-26-42(71-48)24-20-18-14-8-2;1-6-10-12-20(8-3)17-28(18-21(9-4)13-11-7-2)22-14-15-26-24(22)25-23(28)16-19(5)27-25;2*1-2-3-4-5-6-12-7-8-14(24-12)15-9-10-16(25-15)18-19-17(22-26-23-19)13(20)11-21-18;1-3-4-5-6-7-13-9-11-15(17-13)14-10-8-12(2)16-14;6-2-1-8-5(7)4-3(2)9-11-10-4;;;;/h25-34,37-40H,7-24,35-36H2,1-6H3;14,16,20-21H,6-13,17-18H2,1-5H3;2*7-11H,2-6H2,1H3;8-11H,3-7H2,1-2H3;1H;3*1H3;.

What are the key properties of 7-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene?

7-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene has a molecular weight of 3253.85 g/mol, XLogP of 54.60, 61 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene is sourced from PubChem (CID 159409433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).