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

C68H46N8O4S4 — CID 89349838

IUPAC4,7-bis[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-1,10-phenanthroline-2,9-dicarboxylic acid
SMILESO=C(O)c1cc(-c2ccc(-c3ccc(-c4ccc5c(c4)N(c4ccccc4)C4CCCC54)c4nsnc34)s2)c2ccc3c(-c4ccc(-c5ccc(-c6ccc7c(c6)N(c6ccccc6)C6CCCC76)c6nsnc56)s4)cc(C(=O)O)nc3c2n1
InChIInChI=1S/C68H46N8O4S4/c77-67(78)51-33-49(59-29-27-57(81-59)47-25-21-39(63-65(47)73-83-71-63)35-17-19-43-41-13-7-15-53(41)75(55(43)31-35)37-9-3-1-4-10-37)45-23-24-46-50(34-52(68(79)80)70-62(46)61(45)69-51)60-30-28-58(82-60)48-26-22-40(64-66(48)74-84-72-64)36-18-20-44-42-14-8-16-54(42)76(56(44)32-36)38-11-5-2-6-12-38/h1-6,9-12,17-34,41-42,53-54H,7-8,13-16H2,(H,77,78)(H,79,80)
InChIKeyIFLBKUKMBSENKO-UHFFFAOYSA-N
MW1167.44 g/mol
LogP17.89
Rot. Bonds10

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

4,7-bis[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-1,10-phenanthroline-2,9-dicarboxylic acid (PubChem CID 89349838) has the molecular formula C68H46N8O4S4 and a molecular weight of 1167.44 g/mol. Its IUPAC name is 4,7-bis[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-1,10-phenanthroline-2,9-dicarboxylic acid.

Molecular Properties

Compound Name4,7-bis[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-1,10-phenanthroline-2,9-dicarboxylic acid
PubChem CID89349838
Molecular FormulaC68H46N8O4S4
Molecular Weight1167.44 g/mol
Exact Mass1166.25
IUPAC Name4,7-bis[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-1,10-phenanthroline-2,9-dicarboxylic acid
SMILESO=C(O)c1cc(-c2ccc(-c3ccc(-c4ccc5c(c4)N(c4ccccc4)C4CCCC54)c4nsnc34)s2)c2ccc3c(-c4ccc(-c5ccc(-c6ccc7c(c6)N(c6ccccc6)C6CCCC76)c6nsnc56)s4)cc(C(=O)O)nc3c2n1
InChIInChI=1S/C68H46N8O4S4/c77-67(78)51-33-49(59-29-27-57(81-59)47-25-21-39(63-65(47)73-83-71-63)35-17-19-43-41-13-7-15-53(41)75(55(43)31-35)37-9-3-1-4-10-37)45-23-24-46-50(34-52(68(79)80)70-62(46)61(45)69-51)60-30-28-58(82-60)48-26-22-40(64-66(48)74-84-72-64)36-18-20-44-42-14-8-16-54(42)76(56(44)32-36)38-11-5-2-6-12-38/h1-6,9-12,17-34,41-42,53-54H,7-8,13-16H2,(H,77,78)(H,79,80)
InChIKeyIFLBKUKMBSENKO-UHFFFAOYSA-N
XLogP17.89
TPSA158.42 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.44
LogP ≤ 517.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4,7-bis[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-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[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-1,10-phenanthroline-2,9-dicarboxylic acid?
The IUPAC name of 4,7-bis[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-1,10-phenanthroline-2,9-dicarboxylic acid (CID 89349838) is 4,7-bis[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-1,10-phenanthroline-2,9-dicarboxylic acid.
What is the SMILES notation for 4,7-bis[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-1,10-phenanthroline-2,9-dicarboxylic acid?
The canonical SMILES for 4,7-bis[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-1,10-phenanthroline-2,9-dicarboxylic acid is O=C(O)c1cc(-c2ccc(-c3ccc(-c4ccc5c(c4)N(c4ccccc4)C4CCCC54)c4nsnc34)s2)c2ccc3c(-c4ccc(-c5ccc(-c6ccc7c(c6)N(c6ccccc6)C6CCCC76)c6nsnc56)s4)cc(C(=O)O)nc3c2n1.
What is the InChIKey of 4,7-bis[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-1,10-phenanthroline-2,9-dicarboxylic acid?
The InChIKey is IFLBKUKMBSENKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46N8O4S4/c77-67(78)51-33-49(59-29-27-57(81-59)47-25-21-39(63-65(47)73-83-71-63)35-17-19-43-41-13-7-15-53(41)75(55(43)31-35)37-9-3-1-4-10-37)45-23-24-46-50(34-52(68(79)80)70-62(46)61(45)69-51)60-30-28-58(82-60)48-26-22-40(64-66(48)74-84-72-64)36-18-20-44-42-14-8-16-54(42)76(56(44)32-36)38-11-5-2-6-12-38/h1-6,9-12,17-34,41-42,53-54H,7-8,13-16H2,(H,77,78)(H,79,80).
What are the key properties of 4,7-bis[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-1,10-phenanthroline-2,9-dicarboxylic acid?
4,7-bis[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-1,10-phenanthroline-2,9-dicarboxylic acid has a molecular weight of 1167.44 g/mol, XLogP of 17.89, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-1,10-phenanthroline-2,9-dicarboxylic acid is sourced from PubChem (CID 89349838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).