2,9-bis(1-benzothiophen-4-yl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione

C38H24N2O2S2 — CID 138622669

IUPAC2,9-bis(1-benzothiophen-4-yl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione
SMILESCn1c2ccc(-c3cccc4sccc34)cc2c(=O)c2cc3c(cc21)c(=O)c1cc(-c2cccc4sccc24)ccc1n3C
InChIInChI=1S/C38H24N2O2S2/c1-39-31-11-9-21(23-5-3-7-35-25(23)13-15-43-35)17-27(31)37(41)29-20-34-30(19-33(29)39)38(42)28-18-22(10-12-32(28)40(34)2)24-6-4-8-36-26(24)14-16-44-36/h3-20H,1-2H3
InChIKeyUSLJQTNASRPDNA-UHFFFAOYSA-N
MW604.76 g/mol
LogP9.46
Rot. Bonds2

About 2,9-bis(1-benzothiophen-4-yl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione

2,9-bis(1-benzothiophen-4-yl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione (PubChem CID 138622669) has the molecular formula C38H24N2O2S2 and a molecular weight of 604.76 g/mol. Its IUPAC name is 2,9-bis(1-benzothiophen-4-yl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione.

Molecular Properties

Compound Name2,9-bis(1-benzothiophen-4-yl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione
PubChem CID138622669
Molecular FormulaC38H24N2O2S2
Molecular Weight604.76 g/mol
Exact Mass604.13
IUPAC Name2,9-bis(1-benzothiophen-4-yl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione
SMILESCn1c2ccc(-c3cccc4sccc34)cc2c(=O)c2cc3c(cc21)c(=O)c1cc(-c2cccc4sccc24)ccc1n3C
InChIInChI=1S/C38H24N2O2S2/c1-39-31-11-9-21(23-5-3-7-35-25(23)13-15-43-35)17-27(31)37(41)29-20-34-30(19-33(29)39)38(42)28-18-22(10-12-32(28)40(34)2)24-6-4-8-36-26(24)14-16-44-36/h3-20H,1-2H3
InChIKeyUSLJQTNASRPDNA-UHFFFAOYSA-N
XLogP9.46
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.76
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,9-bis(1-benzothiophen-4-yl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione with MolForge

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Related Compounds

2,9-bis(2-chlorophenyl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione
CID 138622627
3,6-bis(1-benzothiophen-4-yl)-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 121316442
4-thiophen-3-yl-1-benzothiophene
CID 54496149
4-(1-benzothiophen-4-yl)-1-benzothiophene
CID 69333548
5,12-dimethylquinolino[2,3-b]acridine-7,14-dione
CID 2844779
5,12-dimethyl-2,9-bis(2,4,6-trifluorophenyl)quinolino[2,3-b]acridine-7,14-dione
CID 138622453
2-fluoro-10-methyl-6-thiophen-2-ylacridin-9-one
CID 139804633
10-methyl-2-phenylacridin-9-one
CID 18533849
2,9-bis(1-benzofuran-2-yl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione
CID 138622625
5,12-diethyl-2,9-dinaphthalen-1-ylquinolino[2,3-b]acridine-7,14-dione
CID 138622571
2,4,5,12-tetramethyl-9-[2-(trifluoromethyl)phenyl]quinolino[2,3-b]acridine-7,14-dione
CID 138622461
10-methyl-3-(1,3-thiazol-2-yl)acridin-9-one
CID 139804736

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(1-benzothiophen-4-yl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione?
The IUPAC name of 2,9-bis(1-benzothiophen-4-yl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione (CID 138622669) is 2,9-bis(1-benzothiophen-4-yl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione.
What is the SMILES notation for 2,9-bis(1-benzothiophen-4-yl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione?
The canonical SMILES for 2,9-bis(1-benzothiophen-4-yl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione is Cn1c2ccc(-c3cccc4sccc34)cc2c(=O)c2cc3c(cc21)c(=O)c1cc(-c2cccc4sccc24)ccc1n3C.
What is the InChIKey of 2,9-bis(1-benzothiophen-4-yl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione?
The InChIKey is USLJQTNASRPDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N2O2S2/c1-39-31-11-9-21(23-5-3-7-35-25(23)13-15-43-35)17-27(31)37(41)29-20-34-30(19-33(29)39)38(42)28-18-22(10-12-32(28)40(34)2)24-6-4-8-36-26(24)14-16-44-36/h3-20H,1-2H3.
What are the key properties of 2,9-bis(1-benzothiophen-4-yl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione?
2,9-bis(1-benzothiophen-4-yl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione has a molecular weight of 604.76 g/mol, XLogP of 9.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(1-benzothiophen-4-yl)-5,12-dimethylquinolino[2,3-b]acridine-7,14-dione is sourced from PubChem (CID 138622669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).