2-[[5-[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,4-bis(2-methylbutyl)-7-(3-methylpentyl)indeno[1,2-b]thiophen-6-yl]-4-(3-methylpentyl)thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione

C57H58F4O4S2 — CID 167064567

IUPAC2-[[5-[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,4-bis(2-methylbutyl)-7-(3-methylpentyl)indeno[1,2-b]thiophen-6-yl]-4-(3-methylpentyl)thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESCCC(C)CCc1cc2c(cc1-c1sc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)cc1CCC(C)CC)C(CC(C)CC)(CC(C)CC)c1cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc1-2
InChIInChI=1S/C57H58F4O4S2/c1-9-29(5)13-15-33-18-42-45(22-37(33)55-34(16-14-30(6)10-2)17-35(66-55)19-43-51(62)38-23-47(58)48(59)24-39(38)52(43)63)57(27-31(7)11-3,28-32(8)12-4)46-21-36(67-56(42)46)20-44-53(64)40-25-49(60)50(61)26-41(40)54(44)65/h17-26,29-32H,9-16,27-28H2,1-8H3
InChIKeyIZVASSUWZHRQKR-UHFFFAOYSA-N
MW947.21 g/mol
LogP16.05
Rot. Bonds17

About 2-[[5-[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,4-bis(2-methylbutyl)-7-(3-methylpentyl)indeno[1,2-b]thiophen-6-yl]-4-(3-methylpentyl)thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione

2-[[5-[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,4-bis(2-methylbutyl)-7-(3-methylpentyl)indeno[1,2-b]thiophen-6-yl]-4-(3-methylpentyl)thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione (PubChem CID 167064567) has the molecular formula C57H58F4O4S2 and a molecular weight of 947.21 g/mol. Its IUPAC name is 2-[[5-[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,4-bis(2-methylbutyl)-7-(3-methylpentyl)indeno[1,2-b]thiophen-6-yl]-4-(3-methylpentyl)thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione.

Molecular Properties

Compound Name2-[[5-[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,4-bis(2-methylbutyl)-7-(3-methylpentyl)indeno[1,2-b]thiophen-6-yl]-4-(3-methylpentyl)thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione
PubChem CID167064567
Molecular FormulaC57H58F4O4S2
Molecular Weight947.21 g/mol
Exact Mass946.37
IUPAC Name2-[[5-[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,4-bis(2-methylbutyl)-7-(3-methylpentyl)indeno[1,2-b]thiophen-6-yl]-4-(3-methylpentyl)thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESCCC(C)CCc1cc2c(cc1-c1sc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)cc1CCC(C)CC)C(CC(C)CC)(CC(C)CC)c1cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc1-2
InChIInChI=1S/C57H58F4O4S2/c1-9-29(5)13-15-33-18-42-45(22-37(33)55-34(16-14-30(6)10-2)17-35(66-55)19-43-51(62)38-23-47(58)48(59)24-39(38)52(43)63)57(27-31(7)11-3,28-32(8)12-4)46-21-36(67-56(42)46)20-44-53(64)40-25-49(60)50(61)26-41(40)54(44)65/h17-26,29-32H,9-16,27-28H2,1-8H3
InChIKeyIZVASSUWZHRQKR-UHFFFAOYSA-N
XLogP16.05
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.21
LogP ≤ 516.05
H-Bond Donors ≤ 50
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'}

Analyze 2-[[5-[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,4-bis(2-methylbutyl)-7-(3-methylpentyl)indeno[1,2-b]thiophen-6-yl]-4-(3-methylpentyl)thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,4-bis(2-methylbutyl)-7-(3-methylpentyl)indeno[1,2-b]thiophen-6-yl]-4-(3-methylpentyl)thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The IUPAC name of 2-[[5-[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,4-bis(2-methylbutyl)-7-(3-methylpentyl)indeno[1,2-b]thiophen-6-yl]-4-(3-methylpentyl)thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione (CID 167064567) is 2-[[5-[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,4-bis(2-methylbutyl)-7-(3-methylpentyl)indeno[1,2-b]thiophen-6-yl]-4-(3-methylpentyl)thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione.
What is the SMILES notation for 2-[[5-[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,4-bis(2-methylbutyl)-7-(3-methylpentyl)indeno[1,2-b]thiophen-6-yl]-4-(3-methylpentyl)thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The canonical SMILES for 2-[[5-[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,4-bis(2-methylbutyl)-7-(3-methylpentyl)indeno[1,2-b]thiophen-6-yl]-4-(3-methylpentyl)thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione is CCC(C)CCc1cc2c(cc1-c1sc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)cc1CCC(C)CC)C(CC(C)CC)(CC(C)CC)c1cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc1-2.
What is the InChIKey of 2-[[5-[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,4-bis(2-methylbutyl)-7-(3-methylpentyl)indeno[1,2-b]thiophen-6-yl]-4-(3-methylpentyl)thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The InChIKey is IZVASSUWZHRQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H58F4O4S2/c1-9-29(5)13-15-33-18-42-45(22-37(33)55-34(16-14-30(6)10-2)17-35(66-55)19-43-51(62)38-23-47(58)48(59)24-39(38)52(43)63)57(27-31(7)11-3,28-32(8)12-4)46-21-36(67-56(42)46)20-44-53(64)40-25-49(60)50(61)26-41(40)54(44)65/h17-26,29-32H,9-16,27-28H2,1-8H3.
What are the key properties of 2-[[5-[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,4-bis(2-methylbutyl)-7-(3-methylpentyl)indeno[1,2-b]thiophen-6-yl]-4-(3-methylpentyl)thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione?
2-[[5-[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,4-bis(2-methylbutyl)-7-(3-methylpentyl)indeno[1,2-b]thiophen-6-yl]-4-(3-methylpentyl)thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione has a molecular weight of 947.21 g/mol, XLogP of 16.05, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-4,4-bis(2-methylbutyl)-7-(3-methylpentyl)indeno[1,2-b]thiophen-6-yl]-4-(3-methylpentyl)thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione is sourced from PubChem (CID 167064567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).