9-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-9-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]fluorene-3,6-dicarboxylic acid

C74H56N6O8S4 — CID 123919224

About 9-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-9-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]fluorene-3,6-dicarboxylic acid

9-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-9-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]fluorene-3,6-dicarboxylic acid (PubChem CID 123919224) has the molecular formula C74H56N6O8S4 and a molecular weight of 1285.56 g/mol. Its IUPAC name is 9-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-9-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]fluorene-3,6-dicarboxylic acid.

Molecular Properties

• Compound Name: 9-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-9-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]fluorene-3,6-dicarboxylic acid
• PubChem CID: 123919224
• Molecular Formula: C74H56N6O8S4
• Molecular Weight: 1285.56 g/mol
• Exact Mass: 1284.30
• IUPAC Name: 9-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-9-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]fluorene-3,6-dicarboxylic acid
• SMILES: CCC1c2ccc(-c3ccc(-c4sc(C5(c6sc(-c7ccc(-c8ccc9c(c8)N(c8ccccc8)C8CCCC98)c8nsnc78)c7c6OCCO7)c6ccc(C(=O)O)cc6-c6cc(C(=O)O)ccc65)c5c4OCCO5)c4nsnc34)cc2N(c2ccccc2)C1CC
• InChI: InChI=1S/C74H56N6O8S4/c1-3-44-48-22-18-38(36-58(48)79(56(44)4-2)42-12-7-5-8-13-42)45-24-26-50(62-60(45)75-91-77-62)68-64-66(87-32-30-85-64)70(89-68)74(54-28-20-40(72(81)82)34-52(54)53-35-41(73(83)84)21-29-55(53)74)71-67-65(86-31-33-88-67)69(90-71)51-27-25-46(61-63(51)78-92-76-61)39-19-23-49-47-16-11-17-57(47)80(59(49)37-39)43-14-9-6-10-15-43/h5-10,12-15,18-29,34-37,44,47,56-57H,3-4,11,16-17,30-33H2,1-2H3,(H,81,82)(H,83,84)
• InChIKey: DCIAFONMHSSJNL-UHFFFAOYSA-N
• XLogP: 18.00
• TPSA: 169.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.56
LogP ≤ 5	18.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 9-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-9-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]fluorene-3,6-dicarboxylic acid?

The IUPAC name of 9-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-9-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]fluorene-3,6-dicarboxylic acid (CID 123919224) is 9-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-9-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]fluorene-3,6-dicarboxylic acid.

What is the SMILES notation for 9-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-9-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]fluorene-3,6-dicarboxylic acid?

The canonical SMILES for 9-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-9-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]fluorene-3,6-dicarboxylic acid is CCC1c2ccc(-c3ccc(-c4sc(C5(c6sc(-c7ccc(-c8ccc9c(c8)N(c8ccccc8)C8CCCC98)c8nsnc78)c7c6OCCO7)c6ccc(C(=O)O)cc6-c6cc(C(=O)O)ccc65)c5c4OCCO5)c4nsnc34)cc2N(c2ccccc2)C1CC.

What is the InChIKey of 9-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-9-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]fluorene-3,6-dicarboxylic acid?

The InChIKey is DCIAFONMHSSJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H56N6O8S4/c1-3-44-48-22-18-38(36-58(48)79(56(44)4-2)42-12-7-5-8-13-42)45-24-26-50(62-60(45)75-91-77-62)68-64-66(87-32-30-85-64)70(89-68)74(54-28-20-40(72(81)82)34-52(54)53-35-41(73(83)84)21-29-55(53)74)71-67-65(86-31-33-88-67)69(90-71)51-27-25-46(61-63(51)78-92-76-61)39-19-23-49-47-16-11-17-57(47)80(59(49)37-39)43-14-9-6-10-15-43/h5-10,12-15,18-29,34-37,44,47,56-57H,3-4,11,16-17,30-33H2,1-2H3,(H,81,82)(H,83,84).

What are the key properties of 9-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-9-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]fluorene-3,6-dicarboxylic acid?

9-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-9-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]fluorene-3,6-dicarboxylic acid has a molecular weight of 1285.56 g/mol, XLogP of 18.00, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-9-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]fluorene-3,6-dicarboxylic acid is sourced from PubChem (CID 123919224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).