(2E)-2-[[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]methylidene]-1,3-dioxoindene-5-carboxylic acid

C50H35NO4S2 — CID 126726713

IUPAC(2E)-2-[[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]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(-c3ccc(-c4ccc5c(c4)C4CCCC4N5c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)s3)s1)C2=O
InChIInChI=1S/C50H35NO4S2/c52-48-38-21-16-34(50(54)55)28-41(38)49(53)42(48)29-36-20-23-46(56-36)47-25-24-45(57-47)33-17-22-44-40(27-33)37-12-7-13-43(37)51(44)35-18-14-30(15-19-35)26-39(31-8-3-1-4-9-31)32-10-5-2-6-11-32/h1-6,8-11,14-29,37,43H,7,12-13H2,(H,54,55)/b42-29+
InChIKeyNZAGFAYBAXHEQU-JSKGAOECSA-N
MW777.97 g/mol
LogP12.68
Rot. Bonds8

About (2E)-2-[[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]methylidene]-1,3-dioxoindene-5-carboxylic acid

(2E)-2-[[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]methylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 126726713) has the molecular formula C50H35NO4S2 and a molecular weight of 777.97 g/mol. Its IUPAC name is (2E)-2-[[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]methylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[[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]methylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID126726713
Molecular FormulaC50H35NO4S2
Molecular Weight777.97 g/mol
Exact Mass777.20
IUPAC Name(2E)-2-[[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]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(-c3ccc(-c4ccc5c(c4)C4CCCC4N5c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)s3)s1)C2=O
InChIInChI=1S/C50H35NO4S2/c52-48-38-21-16-34(50(54)55)28-41(38)49(53)42(48)29-36-20-23-46(56-36)47-25-24-45(57-47)33-17-22-44-40(27-33)37-12-7-13-43(37)51(44)35-18-14-30(15-19-35)26-39(31-8-3-1-4-9-31)32-10-5-2-6-11-32/h1-6,8-11,14-29,37,43H,7,12-13H2,(H,54,55)/b42-29+
InChIKeyNZAGFAYBAXHEQU-JSKGAOECSA-N
XLogP12.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.97
LogP ≤ 512.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[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]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The IUPAC name of (2E)-2-[[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]methylidene]-1,3-dioxoindene-5-carboxylic acid (CID 126726713) is (2E)-2-[[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]methylidene]-1,3-dioxoindene-5-carboxylic acid.
What is the SMILES notation for (2E)-2-[[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]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The canonical SMILES for (2E)-2-[[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]methylidene]-1,3-dioxoindene-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(-c3ccc(-c4ccc5c(c4)C4CCCC4N5c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)s3)s1)C2=O.
What is the InChIKey of (2E)-2-[[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]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is NZAGFAYBAXHEQU-JSKGAOECSA-N. The full InChI is InChI=1S/C50H35NO4S2/c52-48-38-21-16-34(50(54)55)28-41(38)49(53)42(48)29-36-20-23-46(56-36)47-25-24-45(57-47)33-17-22-44-40(27-33)37-12-7-13-43(37)51(44)35-18-14-30(15-19-35)26-39(31-8-3-1-4-9-31)32-10-5-2-6-11-32/h1-6,8-11,14-29,37,43H,7,12-13H2,(H,54,55)/b42-29+.
What are the key properties of (2E)-2-[[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]methylidene]-1,3-dioxoindene-5-carboxylic acid?
(2E)-2-[[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]methylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 777.97 g/mol, XLogP of 12.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[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]methylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 126726713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).