9-[7-[7-(4-cyclohexa-2,4-dien-1-yl-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]-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

C73H54N6O8S4 — CID 123592426

About 9-[7-[7-(4-cyclohexa-2,4-dien-1-yl-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]-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-(4-cyclohexa-2,4-dien-1-yl-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]-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 123592426) has the molecular formula C73H54N6O8S4 and a molecular weight of 1271.54 g/mol. Its IUPAC name is 9-[7-[7-(4-cyclohexa-2,4-dien-1-yl-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]-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-(4-cyclohexa-2,4-dien-1-yl-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]-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: 123592426
• Molecular Formula: C73H54N6O8S4
• Molecular Weight: 1271.54 g/mol
• Exact Mass: 1270.29
• IUPAC Name: 9-[7-[7-(4-cyclohexa-2,4-dien-1-yl-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]-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: O=C(O)c1ccc2c(c1)-c1cc(C(=O)O)ccc1C2(c1sc(-c2ccc(-c3ccc4c(c3)N(c3ccccc3)C3CCCC43)c3nsnc23)c2c1OCCO2)c1sc(-c2ccc(-c3ccc4c(c3)N(C3C=CC=CC3)C3CCCC43)c3nsnc23)c2c1OCCO2
• InChI: InChI=1S/C73H54N6O8S4/c80-71(81)39-19-27-53-51(33-39)52-34-40(72(82)83)20-28-54(52)73(53,69-65-63(84-29-31-86-65)67(88-69)49-25-23-43(59-61(49)76-90-74-59)37-17-21-47-45-13-7-15-55(45)78(57(47)35-37)41-9-3-1-4-10-41)70-66-64(85-30-32-87-66)68(89-70)50-26-24-44(60-62(50)77-91-75-60)38-18-22-48-46-14-8-16-56(46)79(58(48)36-38)42-11-5-2-6-12-42/h1-6,9-11,17-28,33-36,42,45-46,55-56H,7-8,12-16,29-32H2,(H,80,81)(H,82,83)
• InChIKey: KSKNOPNVCSQNJJ-UHFFFAOYSA-N
• XLogP: 16.92
• TPSA: 169.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.54
LogP ≤ 5	16.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 9-[7-[7-(4-cyclohexa-2,4-dien-1-yl-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]-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-(4-cyclohexa-2,4-dien-1-yl-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]-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 123592426) is 9-[7-[7-(4-cyclohexa-2,4-dien-1-yl-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]-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-(4-cyclohexa-2,4-dien-1-yl-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]-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-(4-cyclohexa-2,4-dien-1-yl-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]-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 O=C(O)c1ccc2c(c1)-c1cc(C(=O)O)ccc1C2(c1sc(-c2ccc(-c3ccc4c(c3)N(c3ccccc3)C3CCCC43)c3nsnc23)c2c1OCCO2)c1sc(-c2ccc(-c3ccc4c(c3)N(C3C=CC=CC3)C3CCCC43)c3nsnc23)c2c1OCCO2.

What is the InChIKey of 9-[7-[7-(4-cyclohexa-2,4-dien-1-yl-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]-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 KSKNOPNVCSQNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H54N6O8S4/c80-71(81)39-19-27-53-51(33-39)52-34-40(72(82)83)20-28-54(52)73(53,69-65-63(84-29-31-86-65)67(88-69)49-25-23-43(59-61(49)76-90-74-59)37-17-21-47-45-13-7-15-55(45)78(57(47)35-37)41-9-3-1-4-10-41)70-66-64(85-30-32-87-66)68(89-70)50-26-24-44(60-62(50)77-91-75-60)38-18-22-48-46-14-8-16-56(46)79(58(48)36-38)42-11-5-2-6-12-42/h1-6,9-11,17-28,33-36,42,45-46,55-56H,7-8,12-16,29-32H2,(H,80,81)(H,82,83).

What are the key properties of 9-[7-[7-(4-cyclohexa-2,4-dien-1-yl-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]-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-(4-cyclohexa-2,4-dien-1-yl-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]-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 1271.54 g/mol, XLogP of 16.92, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-[7-(4-cyclohexa-2,4-dien-1-yl-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]-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 123592426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).