4,7-bis[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]-1,10-phenanthroline-2,9-dicarboxylic acid

C72H46N8O4S6 — CID 89349836

IUPAC4,7-bis[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]-1,10-phenanthroline-2,9-dicarboxylic acid
SMILESO=C(O)c1cc(-c2cc3sc(-c4ccc(-c5ccc6c(c5)N(c5ccccc5)C5CCCC65)c5nsnc45)cc3s2)c2ccc3c(-c4cc5sc(-c6ccc(-c7ccc8c(c7)N(c7ccccc7)C7CCCC87)c7nsnc67)cc5s4)cc(C(=O)O)nc3c2n1
InChIInChI=1S/C72H46N8O4S6/c81-71(82)51-29-49(59-33-63-61(87-59)31-57(85-63)47-25-21-39(67-69(47)77-89-75-67)35-17-19-43-41-13-7-15-53(41)79(55(43)27-35)37-9-3-1-4-10-37)45-23-24-46-50(30-52(72(83)84)74-66(46)65(45)73-51)60-34-64-62(88-60)32-58(86-64)48-26-22-40(68-70(48)78-90-76-68)36-18-20-44-42-14-8-16-54(42)80(56(44)28-36)38-11-5-2-6-12-38/h1-6,9-12,17-34,41-42,53-54H,7-8,13-16H2,(H,81,82)(H,83,84)
InChIKeyYGZURIBLCYBKHJ-UHFFFAOYSA-N
MW1279.61 g/mol
LogP20.32
Rot. Bonds10

About 4,7-bis[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]-1,10-phenanthroline-2,9-dicarboxylic acid

4,7-bis[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]-1,10-phenanthroline-2,9-dicarboxylic acid (PubChem CID 89349836) has the molecular formula C72H46N8O4S6 and a molecular weight of 1279.61 g/mol. Its IUPAC name is 4,7-bis[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]-1,10-phenanthroline-2,9-dicarboxylic acid.

Molecular Properties

Compound Name4,7-bis[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]-1,10-phenanthroline-2,9-dicarboxylic acid
PubChem CID89349836
Molecular FormulaC72H46N8O4S6
Molecular Weight1279.61 g/mol
Exact Mass1278.20
IUPAC Name4,7-bis[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]-1,10-phenanthroline-2,9-dicarboxylic acid
SMILESO=C(O)c1cc(-c2cc3sc(-c4ccc(-c5ccc6c(c5)N(c5ccccc5)C5CCCC65)c5nsnc45)cc3s2)c2ccc3c(-c4cc5sc(-c6ccc(-c7ccc8c(c7)N(c7ccccc7)C7CCCC87)c7nsnc67)cc5s4)cc(C(=O)O)nc3c2n1
InChIInChI=1S/C72H46N8O4S6/c81-71(82)51-29-49(59-33-63-61(87-59)31-57(85-63)47-25-21-39(67-69(47)77-89-75-67)35-17-19-43-41-13-7-15-53(41)79(55(43)27-35)37-9-3-1-4-10-37)45-23-24-46-50(30-52(72(83)84)74-66(46)65(45)73-51)60-34-64-62(88-60)32-58(86-64)48-26-22-40(68-70(48)78-90-76-68)36-18-20-44-42-14-8-16-54(42)80(56(44)28-36)38-11-5-2-6-12-38/h1-6,9-12,17-34,41-42,53-54H,7-8,13-16H2,(H,81,82)(H,83,84)
InChIKeyYGZURIBLCYBKHJ-UHFFFAOYSA-N
XLogP20.32
TPSA158.42 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.61
LogP ≤ 520.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4,7-bis[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-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[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]-1,10-phenanthroline-2,9-dicarboxylic acid?
The IUPAC name of 4,7-bis[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]-1,10-phenanthroline-2,9-dicarboxylic acid (CID 89349836) is 4,7-bis[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]-1,10-phenanthroline-2,9-dicarboxylic acid.
What is the SMILES notation for 4,7-bis[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]-1,10-phenanthroline-2,9-dicarboxylic acid?
The canonical SMILES for 4,7-bis[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]-1,10-phenanthroline-2,9-dicarboxylic acid is O=C(O)c1cc(-c2cc3sc(-c4ccc(-c5ccc6c(c5)N(c5ccccc5)C5CCCC65)c5nsnc45)cc3s2)c2ccc3c(-c4cc5sc(-c6ccc(-c7ccc8c(c7)N(c7ccccc7)C7CCCC87)c7nsnc67)cc5s4)cc(C(=O)O)nc3c2n1.
What is the InChIKey of 4,7-bis[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]-1,10-phenanthroline-2,9-dicarboxylic acid?
The InChIKey is YGZURIBLCYBKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46N8O4S6/c81-71(82)51-29-49(59-33-63-61(87-59)31-57(85-63)47-25-21-39(67-69(47)77-89-75-67)35-17-19-43-41-13-7-15-53(41)79(55(43)27-35)37-9-3-1-4-10-37)45-23-24-46-50(30-52(72(83)84)74-66(46)65(45)73-51)60-34-64-62(88-60)32-58(86-64)48-26-22-40(68-70(48)78-90-76-68)36-18-20-44-42-14-8-16-54(42)80(56(44)28-36)38-11-5-2-6-12-38/h1-6,9-12,17-34,41-42,53-54H,7-8,13-16H2,(H,81,82)(H,83,84).
What are the key properties of 4,7-bis[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]-1,10-phenanthroline-2,9-dicarboxylic acid?
4,7-bis[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]-1,10-phenanthroline-2,9-dicarboxylic acid has a molecular weight of 1279.61 g/mol, XLogP of 20.32, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]-1,10-phenanthroline-2,9-dicarboxylic acid is sourced from PubChem (CID 89349836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).