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

C64H53NO4S3 — CID 142314869

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

(2Z)-2-[[4-butyl-5-[3-butyl-5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]dibenzothiophen-3-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 142314869) has the molecular formula C64H53NO4S3 and a molecular weight of 996.33 g/mol. Its IUPAC name is (2Z)-2-[[4-butyl-5-[3-butyl-5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]dibenzothiophen-3-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

• Compound Name: (2Z)-2-[[4-butyl-5-[3-butyl-5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]dibenzothiophen-3-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
• PubChem CID: 142314869
• Molecular Formula: C64H53NO4S3
• Molecular Weight: 996.33 g/mol
• Exact Mass: 995.31
• IUPAC Name: (2Z)-2-[[4-butyl-5-[3-butyl-5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]dibenzothiophen-3-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
• SMILES: CCCCc1cc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)sc1-c1sc(-c2ccc3c(c2)sc2cc(N4c5ccc(C=C(c6ccccc6)c6ccccc6)cc5C5CCCC54)ccc23)cc1CCCC
• InChI: InChI=1S/C64H53NO4S3/c1-3-5-14-42-32-46(37-54-60(66)50-27-24-44(64(68)69)33-53(50)61(54)67)70-62(42)63-43(15-6-4-2)35-57(72-63)41-23-26-48-49-28-25-45(36-59(49)71-58(48)34-41)65-55-21-13-20-47(55)52-31-38(22-29-56(52)65)30-51(39-16-9-7-10-17-39)40-18-11-8-12-19-40/h7-12,16-19,22-37,47,55H,3-6,13-15,20-21H2,1-2H3,(H,68,69)/b54-37-
• InChIKey: VEMTZVCRBOQUNK-VQLZMRNXSA-N
• XLogP: 17.73
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.33
LogP ≤ 5	17.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-butyl-5-[3-butyl-5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]dibenzothiophen-3-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?

The IUPAC name of (2Z)-2-[[4-butyl-5-[3-butyl-5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]dibenzothiophen-3-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (CID 142314869) is (2Z)-2-[[4-butyl-5-[3-butyl-5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]dibenzothiophen-3-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.

What is the SMILES notation for (2Z)-2-[[4-butyl-5-[3-butyl-5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]dibenzothiophen-3-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?

The canonical SMILES for (2Z)-2-[[4-butyl-5-[3-butyl-5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]dibenzothiophen-3-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is CCCCc1cc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)sc1-c1sc(-c2ccc3c(c2)sc2cc(N4c5ccc(C=C(c6ccccc6)c6ccccc6)cc5C5CCCC54)ccc23)cc1CCCC.

What is the InChIKey of (2Z)-2-[[4-butyl-5-[3-butyl-5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]dibenzothiophen-3-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?

The InChIKey is VEMTZVCRBOQUNK-VQLZMRNXSA-N. The full InChI is InChI=1S/C64H53NO4S3/c1-3-5-14-42-32-46(37-54-60(66)50-27-24-44(64(68)69)33-53(50)61(54)67)70-62(42)63-43(15-6-4-2)35-57(72-63)41-23-26-48-49-28-25-45(36-59(49)71-58(48)34-41)65-55-21-13-20-47(55)52-31-38(22-29-56(52)65)30-51(39-16-9-7-10-17-39)40-18-11-8-12-19-40/h7-12,16-19,22-37,47,55H,3-6,13-15,20-21H2,1-2H3,(H,68,69)/b54-37-.

What are the key properties of (2Z)-2-[[4-butyl-5-[3-butyl-5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]dibenzothiophen-3-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?

(2Z)-2-[[4-butyl-5-[3-butyl-5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]dibenzothiophen-3-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 996.33 g/mol, XLogP of 17.73, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[4-butyl-5-[3-butyl-5-[7-[7-(2,2-diphenylethenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl]dibenzothiophen-3-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 142314869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).