9,9-bis[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

C73H52N6O8S4 — CID 89349825

IUPAC9,9-bis[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
SMILESO=C(O)c1ccc2c(c1)-c1cc(C(=O)O)ccc1C2(c1sc(-c2ccc(-c3ccc4c(c3)N(c3ccccc3)C3CCCC43)c3nsnc23)c2c1OCCO2)c1sc(-c2ccc(-c3ccc4c(c3)N(c3ccccc3)C3CCCC43)c3nsnc23)c2c1OCCO2
InChIInChI=1S/C73H52N6O8S4/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/h1-6,9-12,17-28,33-36,45-46,55-56H,7-8,13-16,29-32H2,(H,80,81)(H,82,83)
InChIKeyBDZVAQGZDWBKGH-UHFFFAOYSA-N
MW1269.52 g/mol
LogP17.36
Rot. Bonds10

About 9,9-bis[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

9,9-bis[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 89349825) has the molecular formula C73H52N6O8S4 and a molecular weight of 1269.52 g/mol. Its IUPAC name is 9,9-bis[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 Name9,9-bis[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 CID89349825
Molecular FormulaC73H52N6O8S4
Molecular Weight1269.52 g/mol
Exact Mass1268.27
IUPAC Name9,9-bis[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
SMILESO=C(O)c1ccc2c(c1)-c1cc(C(=O)O)ccc1C2(c1sc(-c2ccc(-c3ccc4c(c3)N(c3ccccc3)C3CCCC43)c3nsnc23)c2c1OCCO2)c1sc(-c2ccc(-c3ccc4c(c3)N(c3ccccc3)C3CCCC43)c3nsnc23)c2c1OCCO2
InChIInChI=1S/C73H52N6O8S4/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/h1-6,9-12,17-28,33-36,45-46,55-56H,7-8,13-16,29-32H2,(H,80,81)(H,82,83)
InChIKeyBDZVAQGZDWBKGH-UHFFFAOYSA-N
XLogP17.36
TPSA169.56 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001269.52
LogP ≤ 517.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 9,9-bis[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,9-bis[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 9,9-bis[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 89349825) is 9,9-bis[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 9,9-bis[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 9,9-bis[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(c3ccccc3)C3CCCC43)c3nsnc23)c2c1OCCO2.
What is the InChIKey of 9,9-bis[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 BDZVAQGZDWBKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H52N6O8S4/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/h1-6,9-12,17-28,33-36,45-46,55-56H,7-8,13-16,29-32H2,(H,80,81)(H,82,83).
What are the key properties of 9,9-bis[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?
9,9-bis[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 1269.52 g/mol, XLogP of 17.36, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis[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 89349825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).