6-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione;ethane

C43H46N2O4 — CID 158110774

About 6-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione;ethane

6-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione;ethane (PubChem CID 158110774) has the molecular formula C43H46N2O4 and a molecular weight of 654.85 g/mol. Its IUPAC name is 6-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione;ethane.

Molecular Properties

• Compound Name: 6-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione;ethane
• PubChem CID: 158110774
• Molecular Formula: C43H46N2O4
• Molecular Weight: 654.85 g/mol
• Exact Mass: 654.35
• IUPAC Name: 6-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione;ethane
• SMILES: CC.CC.CC.CC.O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
• InChI: InChI=1S/C35H22N2O4.4C2H6/c38-32-24-14-5-3-12-22(24)30-28(32)20-10-1-7-16-26(20)34(40)36(30)18-9-19-37-31-23-13-4-6-15-25(23)33(39)29(31)21-11-2-8-17-27(21)35(37)41;4*1-2/h1-8,10-17H,9,18-19H2;4*1-2H3
• InChIKey: FQKDPRXWOIZXMV-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 78.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.85
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione;ethane?

The IUPAC name of 6-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione;ethane (CID 158110774) is 6-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione;ethane.

What is the SMILES notation for 6-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione;ethane?

The canonical SMILES for 6-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione;ethane is CC.CC.CC.CC.O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2.

What is the InChIKey of 6-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione;ethane?

The InChIKey is FQKDPRXWOIZXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N2O4.4C2H6/c38-32-24-14-5-3-12-22(24)30-28(32)20-10-1-7-16-26(20)34(40)36(30)18-9-19-37-31-23-13-4-6-15-25(23)33(39)29(31)21-11-2-8-17-27(21)35(37)41;4*1-2/h1-8,10-17H,9,18-19H2;4*1-2H3.

What are the key properties of 6-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione;ethane?

6-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione;ethane has a molecular weight of 654.85 g/mol, XLogP of 9.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione;ethane is sourced from PubChem (CID 158110774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).