(2E)-2-[[5-[5-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid

C54H37NO4S3 — CID 126726722

IUPAC(2E)-2-[[5-[5-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(-c3ccc(-c4ccc(-c5ccc6c(c5)C5CCCC5N6c5ccc(C=C(c6ccccc6)c6ccccc6)cc5)s4)s3)s1)C2=O
InChIInChI=1S/C54H37NO4S3/c56-52-40-21-16-36(54(58)59)30-43(40)53(57)44(52)31-38-20-23-48(60-38)49-26-27-51(62-49)50-25-24-47(61-50)35-17-22-46-42(29-35)39-12-7-13-45(39)55(46)37-18-14-32(15-19-37)28-41(33-8-3-1-4-9-33)34-10-5-2-6-11-34/h1-6,8-11,14-31,39,45H,7,12-13H2,(H,58,59)/b44-31+
InChIKeyBCUODNLHIOJTTR-HOGWAELTSA-N
MW860.09 g/mol
LogP14.41
Rot. Bonds9

About (2E)-2-[[5-[5-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid

(2E)-2-[[5-[5-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 126726722) has the molecular formula C54H37NO4S3 and a molecular weight of 860.09 g/mol. Its IUPAC name is (2E)-2-[[5-[5-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[[5-[5-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID126726722
Molecular FormulaC54H37NO4S3
Molecular Weight860.09 g/mol
Exact Mass859.19
IUPAC Name(2E)-2-[[5-[5-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(-c3ccc(-c4ccc(-c5ccc6c(c5)C5CCCC5N6c5ccc(C=C(c6ccccc6)c6ccccc6)cc5)s4)s3)s1)C2=O
InChIInChI=1S/C54H37NO4S3/c56-52-40-21-16-36(54(58)59)30-43(40)53(57)44(52)31-38-20-23-48(60-38)49-26-27-51(62-49)50-25-24-47(61-50)35-17-22-46-42(29-35)39-12-7-13-45(39)55(46)37-18-14-32(15-19-37)28-41(33-8-3-1-4-9-33)34-10-5-2-6-11-34/h1-6,8-11,14-31,39,45H,7,12-13H2,(H,58,59)/b44-31+
InChIKeyBCUODNLHIOJTTR-HOGWAELTSA-N
XLogP14.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.09
LogP ≤ 514.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (2E)-2-[[5-[5-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-[5-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The IUPAC name of (2E)-2-[[5-[5-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (CID 126726722) is (2E)-2-[[5-[5-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.
What is the SMILES notation for (2E)-2-[[5-[5-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The canonical SMILES for (2E)-2-[[5-[5-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(-c3ccc(-c4ccc(-c5ccc6c(c5)C5CCCC5N6c5ccc(C=C(c6ccccc6)c6ccccc6)cc5)s4)s3)s1)C2=O.
What is the InChIKey of (2E)-2-[[5-[5-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is BCUODNLHIOJTTR-HOGWAELTSA-N. The full InChI is InChI=1S/C54H37NO4S3/c56-52-40-21-16-36(54(58)59)30-43(40)53(57)44(52)31-38-20-23-48(60-38)49-26-27-51(62-49)50-25-24-47(61-50)35-17-22-46-42(29-35)39-12-7-13-45(39)55(46)37-18-14-32(15-19-37)28-41(33-8-3-1-4-9-33)34-10-5-2-6-11-34/h1-6,8-11,14-31,39,45H,7,12-13H2,(H,58,59)/b44-31+.
What are the key properties of (2E)-2-[[5-[5-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
(2E)-2-[[5-[5-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 860.09 g/mol, XLogP of 14.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-[5-[5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 126726722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).