2-[[5-[6-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-1-benzothiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid

C57H39NO8S2 — CID 163470191

IUPAC2-[[5-[6-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-1-benzothiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid
SMILESO=C(O)c1cc2c(cc1C(=O)O)C(=O)C(=Cc1sc(-c3cc4ccc(-c5ccc6c(c5)C5CCCC5N6c5ccc(C=C(c6ccccc6)c6ccccc6)cc5)cc4s3)c3c1OCCO3)C2=O
InChIInChI=1S/C57H39NO8S2/c59-51-41-28-43(56(61)62)44(57(63)64)29-42(41)52(60)45(51)30-49-53-54(66-23-22-65-53)55(68-49)50-27-36-17-16-35(26-48(36)67-50)34-18-21-47-40(25-34)38-12-7-13-46(38)58(47)37-19-14-31(15-20-37)24-39(32-8-3-1-4-9-32)33-10-5-2-6-11-33/h1-6,8-11,14-21,24-30,38,46H,7,12-13,22-23H2,(H,61,62)(H,63,64)
InChIKeyBVXUTAJVCPMHHQ-UHFFFAOYSA-N
MW930.07 g/mol
LogP13.30
Rot. Bonds9

About 2-[[5-[6-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-1-benzothiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid

2-[[5-[6-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-1-benzothiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid (PubChem CID 163470191) has the molecular formula C57H39NO8S2 and a molecular weight of 930.07 g/mol. Its IUPAC name is 2-[[5-[6-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-1-benzothiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid.

Molecular Properties

Compound Name2-[[5-[6-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-1-benzothiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid
PubChem CID163470191
Molecular FormulaC57H39NO8S2
Molecular Weight930.07 g/mol
Exact Mass929.21
IUPAC Name2-[[5-[6-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-1-benzothiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid
SMILESO=C(O)c1cc2c(cc1C(=O)O)C(=O)C(=Cc1sc(-c3cc4ccc(-c5ccc6c(c5)C5CCCC5N6c5ccc(C=C(c6ccccc6)c6ccccc6)cc5)cc4s3)c3c1OCCO3)C2=O
InChIInChI=1S/C57H39NO8S2/c59-51-41-28-43(56(61)62)44(57(63)64)29-42(41)52(60)45(51)30-49-53-54(66-23-22-65-53)55(68-49)50-27-36-17-16-35(26-48(36)67-50)34-18-21-47-40(25-34)38-12-7-13-46(38)58(47)37-19-14-31(15-20-37)24-39(32-8-3-1-4-9-32)33-10-5-2-6-11-33/h1-6,8-11,14-21,24-30,38,46H,7,12-13,22-23H2,(H,61,62)(H,63,64)
InChIKeyBVXUTAJVCPMHHQ-UHFFFAOYSA-N
XLogP13.30
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.07
LogP ≤ 513.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[[5-[6-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-1-benzothiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-1-benzothiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid?
The IUPAC name of 2-[[5-[6-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-1-benzothiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid (CID 163470191) is 2-[[5-[6-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-1-benzothiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid.
What is the SMILES notation for 2-[[5-[6-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-1-benzothiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid?
The canonical SMILES for 2-[[5-[6-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-1-benzothiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid is O=C(O)c1cc2c(cc1C(=O)O)C(=O)C(=Cc1sc(-c3cc4ccc(-c5ccc6c(c5)C5CCCC5N6c5ccc(C=C(c6ccccc6)c6ccccc6)cc5)cc4s3)c3c1OCCO3)C2=O.
What is the InChIKey of 2-[[5-[6-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-1-benzothiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid?
The InChIKey is BVXUTAJVCPMHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39NO8S2/c59-51-41-28-43(56(61)62)44(57(63)64)29-42(41)52(60)45(51)30-49-53-54(66-23-22-65-53)55(68-49)50-27-36-17-16-35(26-48(36)67-50)34-18-21-47-40(25-34)38-12-7-13-46(38)58(47)37-19-14-31(15-20-37)24-39(32-8-3-1-4-9-32)33-10-5-2-6-11-33/h1-6,8-11,14-21,24-30,38,46H,7,12-13,22-23H2,(H,61,62)(H,63,64).
What are the key properties of 2-[[5-[6-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-1-benzothiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid?
2-[[5-[6-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-1-benzothiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid has a molecular weight of 930.07 g/mol, XLogP of 13.30, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[6-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-1-benzothiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5,6-dicarboxylic acid is sourced from PubChem (CID 163470191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).