5-[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C41H48N2O4 — CID 58965906

IUPAC5-[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCN1/C(=C/C=C2\CC/C(=C\C=C3\N(CC)c4ccc(C)cc4C3(C)C)C2=C2C(=O)OC(C)(C)OC2=O)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C41H48N2O4/c1-11-42-31-19-13-25(3)23-29(31)39(5,6)33(42)21-17-27-15-16-28(35(27)36-37(44)46-41(9,10)47-38(36)45)18-22-34-40(7,8)30-24-26(4)14-20-32(30)43(34)12-2/h13-14,17-24H,11-12,15-16H2,1-10H3/b27-17+,28-18+,33-21+,34-22+
InChIKeyPWWKVLVMLBWXDM-IABZKBHHSA-N
MW632.85 g/mol
LogP8.79
Rot. Bonds4

About 5-[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 58965906) has the molecular formula C41H48N2O4 and a molecular weight of 632.85 g/mol. Its IUPAC name is 5-[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID58965906
Molecular FormulaC41H48N2O4
Molecular Weight632.85 g/mol
Exact Mass632.36
IUPAC Name5-[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCN1/C(=C/C=C2\CC/C(=C\C=C3\N(CC)c4ccc(C)cc4C3(C)C)C2=C2C(=O)OC(C)(C)OC2=O)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C41H48N2O4/c1-11-42-31-19-13-25(3)23-29(31)39(5,6)33(42)21-17-27-15-16-28(35(27)36-37(44)46-41(9,10)47-38(36)45)18-22-34-40(7,8)30-24-26(4)14-20-32(30)43(34)12-2/h13-14,17-24H,11-12,15-16H2,1-10H3/b27-17+,28-18+,33-21+,34-22+
InChIKeyPWWKVLVMLBWXDM-IABZKBHHSA-N
XLogP8.79
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 58965906) is 5-[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCN1/C(=C/C=C2\CC/C(=C\C=C3\N(CC)c4ccc(C)cc4C3(C)C)C2=C2C(=O)OC(C)(C)OC2=O)C(C)(C)c2cc(C)ccc21.
What is the InChIKey of 5-[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is PWWKVLVMLBWXDM-IABZKBHHSA-N. The full InChI is InChI=1S/C41H48N2O4/c1-11-42-31-19-13-25(3)23-29(31)39(5,6)33(42)21-17-27-15-16-28(35(27)36-37(44)46-41(9,10)47-38(36)45)18-22-34-40(7,8)30-24-26(4)14-20-32(30)43(34)12-2/h13-14,17-24H,11-12,15-16H2,1-10H3/b27-17+,28-18+,33-21+,34-22+.
What are the key properties of 5-[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 632.85 g/mol, XLogP of 8.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,5E)-2,5-bis[(2E)-2-(1-ethyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 58965906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).