5,12-dibutyl-2,9-bis(6-methoxynaphthalen-2-yl)quinolino[2,3-b]acridine-7,14-dione

C50H44N2O4 — CID 138622675

About 5,12-dibutyl-2,9-bis(6-methoxynaphthalen-2-yl)quinolino[2,3-b]acridine-7,14-dione

5,12-dibutyl-2,9-bis(6-methoxynaphthalen-2-yl)quinolino[2,3-b]acridine-7,14-dione (PubChem CID 138622675) has the molecular formula C50H44N2O4 and a molecular weight of 736.91 g/mol. Its IUPAC name is 5,12-dibutyl-2,9-bis(6-methoxynaphthalen-2-yl)quinolino[2,3-b]acridine-7,14-dione.

Molecular Properties

• Compound Name: 5,12-dibutyl-2,9-bis(6-methoxynaphthalen-2-yl)quinolino[2,3-b]acridine-7,14-dione
• PubChem CID: 138622675
• Molecular Formula: C50H44N2O4
• Molecular Weight: 736.91 g/mol
• Exact Mass: 736.33
• IUPAC Name: 5,12-dibutyl-2,9-bis(6-methoxynaphthalen-2-yl)quinolino[2,3-b]acridine-7,14-dione
• SMILES: CCCCn1c2ccc(-c3ccc4cc(OC)ccc4c3)cc2c(=O)c2cc3c(cc21)c(=O)c1cc(-c2ccc4cc(OC)ccc4c2)ccc1n3CCCC
• InChI: InChI=1S/C50H44N2O4/c1-5-7-21-51-45-19-15-37(31-9-11-35-25-39(55-3)17-13-33(35)23-31)27-41(45)49(53)43-30-48-44(29-47(43)51)50(54)42-28-38(16-20-46(42)52(48)22-8-6-2)32-10-12-36-26-40(56-4)18-14-34(36)24-32/h9-20,23-30H,5-8,21-22H2,1-4H3
• InChIKey: VUCPQHIEBXBJJW-UHFFFAOYSA-N
• XLogP: 11.88
• TPSA: 62.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.91
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,12-dibutyl-2,9-bis(6-methoxynaphthalen-2-yl)quinolino[2,3-b]acridine-7,14-dione?

The IUPAC name of 5,12-dibutyl-2,9-bis(6-methoxynaphthalen-2-yl)quinolino[2,3-b]acridine-7,14-dione (CID 138622675) is 5,12-dibutyl-2,9-bis(6-methoxynaphthalen-2-yl)quinolino[2,3-b]acridine-7,14-dione.

What is the SMILES notation for 5,12-dibutyl-2,9-bis(6-methoxynaphthalen-2-yl)quinolino[2,3-b]acridine-7,14-dione?

The canonical SMILES for 5,12-dibutyl-2,9-bis(6-methoxynaphthalen-2-yl)quinolino[2,3-b]acridine-7,14-dione is CCCCn1c2ccc(-c3ccc4cc(OC)ccc4c3)cc2c(=O)c2cc3c(cc21)c(=O)c1cc(-c2ccc4cc(OC)ccc4c2)ccc1n3CCCC.

What is the InChIKey of 5,12-dibutyl-2,9-bis(6-methoxynaphthalen-2-yl)quinolino[2,3-b]acridine-7,14-dione?

The InChIKey is VUCPQHIEBXBJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N2O4/c1-5-7-21-51-45-19-15-37(31-9-11-35-25-39(55-3)17-13-33(35)23-31)27-41(45)49(53)43-30-48-44(29-47(43)51)50(54)42-28-38(16-20-46(42)52(48)22-8-6-2)32-10-12-36-26-40(56-4)18-14-34(36)24-32/h9-20,23-30H,5-8,21-22H2,1-4H3.

What are the key properties of 5,12-dibutyl-2,9-bis(6-methoxynaphthalen-2-yl)quinolino[2,3-b]acridine-7,14-dione?

5,12-dibutyl-2,9-bis(6-methoxynaphthalen-2-yl)quinolino[2,3-b]acridine-7,14-dione has a molecular weight of 736.91 g/mol, XLogP of 11.88, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,12-dibutyl-2,9-bis(6-methoxynaphthalen-2-yl)quinolino[2,3-b]acridine-7,14-dione is sourced from PubChem (CID 138622675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).