4,7-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]-1,10-phenanthroline-2,9-dicarboxylic acid

C72H50N8O8S4 — CID 89349835

IUPAC4,7-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]-1,10-phenanthroline-2,9-dicarboxylic acid
SMILESO=C(O)c1cc(-c2sc(-c3ccc(-c4ccc5c(c4)N(c4ccccc4)C4CCCC54)c4nsnc34)c3c2OCCO3)c2ccc3c(-c4sc(-c5ccc(-c6ccc7c(c6)N(c6ccccc6)C6CCCC76)c6nsnc56)c5c4OCCO5)cc(C(=O)O)nc3c2n1
InChIInChI=1S/C72H50N8O8S4/c81-71(82)51-33-49(69-65-63(85-27-29-87-65)67(89-69)47-25-21-39(59-61(47)77-91-75-59)35-17-19-43-41-13-7-15-53(41)79(55(43)31-35)37-9-3-1-4-10-37)45-23-24-46-50(34-52(72(83)84)74-58(46)57(45)73-51)70-66-64(86-28-30-88-66)68(90-70)48-26-22-40(60-62(48)78-92-76-60)36-18-20-44-42-14-8-16-54(42)80(56(44)32-36)38-11-5-2-6-12-38/h1-6,9-12,17-26,31-34,41-42,53-54H,7-8,13-16,27-30H2,(H,81,82)(H,83,84)
InChIKeyGNFREMZBEDGQQA-UHFFFAOYSA-N
MW1283.51 g/mol
LogP17.43
Rot. Bonds10

About 4,7-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]-1,10-phenanthroline-2,9-dicarboxylic acid

4,7-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]-1,10-phenanthroline-2,9-dicarboxylic acid (PubChem CID 89349835) has the molecular formula C72H50N8O8S4 and a molecular weight of 1283.51 g/mol. Its IUPAC name is 4,7-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]-1,10-phenanthroline-2,9-dicarboxylic acid.

Molecular Properties

Compound Name4,7-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]-1,10-phenanthroline-2,9-dicarboxylic acid
PubChem CID89349835
Molecular FormulaC72H50N8O8S4
Molecular Weight1283.51 g/mol
Exact Mass1282.26
IUPAC Name4,7-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]-1,10-phenanthroline-2,9-dicarboxylic acid
SMILESO=C(O)c1cc(-c2sc(-c3ccc(-c4ccc5c(c4)N(c4ccccc4)C4CCCC54)c4nsnc34)c3c2OCCO3)c2ccc3c(-c4sc(-c5ccc(-c6ccc7c(c6)N(c6ccccc6)C6CCCC76)c6nsnc56)c5c4OCCO5)cc(C(=O)O)nc3c2n1
InChIInChI=1S/C72H50N8O8S4/c81-71(82)51-33-49(69-65-63(85-27-29-87-65)67(89-69)47-25-21-39(59-61(47)77-91-75-59)35-17-19-43-41-13-7-15-53(41)79(55(43)31-35)37-9-3-1-4-10-37)45-23-24-46-50(34-52(72(83)84)74-58(46)57(45)73-51)70-66-64(86-28-30-88-66)68(90-70)48-26-22-40(60-62(48)78-92-76-60)36-18-20-44-42-14-8-16-54(42)80(56(44)32-36)38-11-5-2-6-12-38/h1-6,9-12,17-26,31-34,41-42,53-54H,7-8,13-16,27-30H2,(H,81,82)(H,83,84)
InChIKeyGNFREMZBEDGQQA-UHFFFAOYSA-N
XLogP17.43
TPSA195.34 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001283.51
LogP ≤ 517.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,7-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]-1,10-phenanthroline-2,9-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7-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]-1,10-phenanthroline-2,9-dicarboxylic acid?
The IUPAC name of 4,7-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]-1,10-phenanthroline-2,9-dicarboxylic acid (CID 89349835) is 4,7-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]-1,10-phenanthroline-2,9-dicarboxylic acid.
What is the SMILES notation for 4,7-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]-1,10-phenanthroline-2,9-dicarboxylic acid?
The canonical SMILES for 4,7-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]-1,10-phenanthroline-2,9-dicarboxylic acid is O=C(O)c1cc(-c2sc(-c3ccc(-c4ccc5c(c4)N(c4ccccc4)C4CCCC54)c4nsnc34)c3c2OCCO3)c2ccc3c(-c4sc(-c5ccc(-c6ccc7c(c6)N(c6ccccc6)C6CCCC76)c6nsnc56)c5c4OCCO5)cc(C(=O)O)nc3c2n1.
What is the InChIKey of 4,7-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]-1,10-phenanthroline-2,9-dicarboxylic acid?
The InChIKey is GNFREMZBEDGQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H50N8O8S4/c81-71(82)51-33-49(69-65-63(85-27-29-87-65)67(89-69)47-25-21-39(59-61(47)77-91-75-59)35-17-19-43-41-13-7-15-53(41)79(55(43)31-35)37-9-3-1-4-10-37)45-23-24-46-50(34-52(72(83)84)74-58(46)57(45)73-51)70-66-64(86-28-30-88-66)68(90-70)48-26-22-40(60-62(48)78-92-76-60)36-18-20-44-42-14-8-16-54(42)80(56(44)32-36)38-11-5-2-6-12-38/h1-6,9-12,17-26,31-34,41-42,53-54H,7-8,13-16,27-30H2,(H,81,82)(H,83,84).
What are the key properties of 4,7-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]-1,10-phenanthroline-2,9-dicarboxylic acid?
4,7-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]-1,10-phenanthroline-2,9-dicarboxylic acid has a molecular weight of 1283.51 g/mol, XLogP of 17.43, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-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]-1,10-phenanthroline-2,9-dicarboxylic acid is sourced from PubChem (CID 89349835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).