7-(4,5-dimethylthiophen-2-yl)-4-[5-(10-methoxy-3,3,14,14,17,21-hexamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1,4(8),5,9,11,13(20),15(19),16,21-nonaen-6-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazole

C44H38N2OS5 — CID 121383807

About 7-(4,5-dimethylthiophen-2-yl)-4-[5-(10-methoxy-3,3,14,14,17,21-hexamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1,4(8),5,9,11,13(20),15(19),16,21-nonaen-6-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazole

7-(4,5-dimethylthiophen-2-yl)-4-[5-(10-methoxy-3,3,14,14,17,21-hexamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1,4(8),5,9,11,13(20),15(19),16,21-nonaen-6-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 121383807) has the molecular formula C44H38N2OS5 and a molecular weight of 771.14 g/mol. Its IUPAC name is 7-(4,5-dimethylthiophen-2-yl)-4-[5-(10-methoxy-3,3,14,14,17,21-hexamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1,4(8),5,9,11,13(20),15(19),16,21-nonaen-6-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 7-(4,5-dimethylthiophen-2-yl)-4-[5-(10-methoxy-3,3,14,14,17,21-hexamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1,4(8),5,9,11,13(20),15(19),16,21-nonaen-6-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazole
• PubChem CID: 121383807
• Molecular Formula: C44H38N2OS5
• Molecular Weight: 771.14 g/mol
• Exact Mass: 770.16
• IUPAC Name: 7-(4,5-dimethylthiophen-2-yl)-4-[5-(10-methoxy-3,3,14,14,17,21-hexamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1,4(8),5,9,11,13(20),15(19),16,21-nonaen-6-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazole
• SMILES: COc1cc2c3c(c(C)cc2c2c1-c1sc(-c4sc(-c5ccc(-c6cc(C)c(C)s6)c6nsnc56)cc4C)cc1C2(C)C)-c1sc(C)cc1C3(C)C
• InChI: InChI=1S/C44H38N2OS5/c1-19-14-31(49-23(19)5)24-11-12-25(39-38(24)45-52-46-39)32-15-21(3)40(50-32)33-18-29-42(51-33)35-30(47-10)17-27-26(37(35)44(29,8)9)13-20(2)34-36(27)43(6,7)28-16-22(4)48-41(28)34/h11-18H,1-10H3
• InChIKey: JGGFDWJWIXUHLO-UHFFFAOYSA-N
• XLogP: 14.25
• TPSA: 35.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.14
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(4,5-dimethylthiophen-2-yl)-4-[5-(10-methoxy-3,3,14,14,17,21-hexamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1,4(8),5,9,11,13(20),15(19),16,21-nonaen-6-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazole?

The IUPAC name of 7-(4,5-dimethylthiophen-2-yl)-4-[5-(10-methoxy-3,3,14,14,17,21-hexamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1,4(8),5,9,11,13(20),15(19),16,21-nonaen-6-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazole (CID 121383807) is 7-(4,5-dimethylthiophen-2-yl)-4-[5-(10-methoxy-3,3,14,14,17,21-hexamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1,4(8),5,9,11,13(20),15(19),16,21-nonaen-6-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazole.

What is the SMILES notation for 7-(4,5-dimethylthiophen-2-yl)-4-[5-(10-methoxy-3,3,14,14,17,21-hexamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1,4(8),5,9,11,13(20),15(19),16,21-nonaen-6-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazole?

The canonical SMILES for 7-(4,5-dimethylthiophen-2-yl)-4-[5-(10-methoxy-3,3,14,14,17,21-hexamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1,4(8),5,9,11,13(20),15(19),16,21-nonaen-6-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazole is COc1cc2c3c(c(C)cc2c2c1-c1sc(-c4sc(-c5ccc(-c6cc(C)c(C)s6)c6nsnc56)cc4C)cc1C2(C)C)-c1sc(C)cc1C3(C)C.

What is the InChIKey of 7-(4,5-dimethylthiophen-2-yl)-4-[5-(10-methoxy-3,3,14,14,17,21-hexamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1,4(8),5,9,11,13(20),15(19),16,21-nonaen-6-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazole?

The InChIKey is JGGFDWJWIXUHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N2OS5/c1-19-14-31(49-23(19)5)24-11-12-25(39-38(24)45-52-46-39)32-15-21(3)40(50-32)33-18-29-42(51-33)35-30(47-10)17-27-26(37(35)44(29,8)9)13-20(2)34-36(27)43(6,7)28-16-22(4)48-41(28)34/h11-18H,1-10H3.

What are the key properties of 7-(4,5-dimethylthiophen-2-yl)-4-[5-(10-methoxy-3,3,14,14,17,21-hexamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1,4(8),5,9,11,13(20),15(19),16,21-nonaen-6-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazole?

7-(4,5-dimethylthiophen-2-yl)-4-[5-(10-methoxy-3,3,14,14,17,21-hexamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1,4(8),5,9,11,13(20),15(19),16,21-nonaen-6-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 771.14 g/mol, XLogP of 14.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4,5-dimethylthiophen-2-yl)-4-[5-(10-methoxy-3,3,14,14,17,21-hexamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1,4(8),5,9,11,13(20),15(19),16,21-nonaen-6-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 121383807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).