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

C44H36N2O2S2 — CID 138622628

IUPAC2,9-bis(1-benzothiophen-2-yl)-5,12-dibutylquinolino[2,3-b]acridine-7,14-dione
SMILESCCCCn1c2ccc(-c3cc4ccccc4s3)cc2c(=O)c2cc3c(cc21)c(=O)c1cc(-c2cc4ccccc4s2)ccc1n3CCCC
InChIInChI=1S/C44H36N2O2S2/c1-3-5-19-45-35-17-15-29(41-23-27-11-7-9-13-39(27)49-41)21-31(35)43(47)33-26-38-34(25-37(33)45)44(48)32-22-30(16-18-36(32)46(38)20-6-4-2)42-24-28-12-8-10-14-40(28)50-42/h7-18,21-26H,3-6,19-20H2,1-2H3
InChIKeyYAKPMLKJBKGFKK-UHFFFAOYSA-N
MW688.92 g/mol
LogP11.99
Rot. Bonds8

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

2,9-bis(1-benzothiophen-2-yl)-5,12-dibutylquinolino[2,3-b]acridine-7,14-dione (PubChem CID 138622628) has the molecular formula C44H36N2O2S2 and a molecular weight of 688.92 g/mol. Its IUPAC name is 2,9-bis(1-benzothiophen-2-yl)-5,12-dibutylquinolino[2,3-b]acridine-7,14-dione.

Molecular Properties

Compound Name2,9-bis(1-benzothiophen-2-yl)-5,12-dibutylquinolino[2,3-b]acridine-7,14-dione
PubChem CID138622628
Molecular FormulaC44H36N2O2S2
Molecular Weight688.92 g/mol
Exact Mass688.22
IUPAC Name2,9-bis(1-benzothiophen-2-yl)-5,12-dibutylquinolino[2,3-b]acridine-7,14-dione
SMILESCCCCn1c2ccc(-c3cc4ccccc4s3)cc2c(=O)c2cc3c(cc21)c(=O)c1cc(-c2cc4ccccc4s2)ccc1n3CCCC
InChIInChI=1S/C44H36N2O2S2/c1-3-5-19-45-35-17-15-29(41-23-27-11-7-9-13-39(27)49-41)21-31(35)43(47)33-26-38-34(25-37(33)45)44(48)32-22-30(16-18-36(32)46(38)20-6-4-2)42-24-28-12-8-10-14-40(28)50-42/h7-18,21-26H,3-6,19-20H2,1-2H3
InChIKeyYAKPMLKJBKGFKK-UHFFFAOYSA-N
XLogP11.99
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.92
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,9-bis(1-benzothiophen-2-yl)-5,12-dibutylquinolino[2,3-b]acridine-7,14-dione?
The IUPAC name of 2,9-bis(1-benzothiophen-2-yl)-5,12-dibutylquinolino[2,3-b]acridine-7,14-dione (CID 138622628) is 2,9-bis(1-benzothiophen-2-yl)-5,12-dibutylquinolino[2,3-b]acridine-7,14-dione.
What is the SMILES notation for 2,9-bis(1-benzothiophen-2-yl)-5,12-dibutylquinolino[2,3-b]acridine-7,14-dione?
The canonical SMILES for 2,9-bis(1-benzothiophen-2-yl)-5,12-dibutylquinolino[2,3-b]acridine-7,14-dione is CCCCn1c2ccc(-c3cc4ccccc4s3)cc2c(=O)c2cc3c(cc21)c(=O)c1cc(-c2cc4ccccc4s2)ccc1n3CCCC.
What is the InChIKey of 2,9-bis(1-benzothiophen-2-yl)-5,12-dibutylquinolino[2,3-b]acridine-7,14-dione?
The InChIKey is YAKPMLKJBKGFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N2O2S2/c1-3-5-19-45-35-17-15-29(41-23-27-11-7-9-13-39(27)49-41)21-31(35)43(47)33-26-38-34(25-37(33)45)44(48)32-22-30(16-18-36(32)46(38)20-6-4-2)42-24-28-12-8-10-14-40(28)50-42/h7-18,21-26H,3-6,19-20H2,1-2H3.
What are the key properties of 2,9-bis(1-benzothiophen-2-yl)-5,12-dibutylquinolino[2,3-b]acridine-7,14-dione?
2,9-bis(1-benzothiophen-2-yl)-5,12-dibutylquinolino[2,3-b]acridine-7,14-dione has a molecular weight of 688.92 g/mol, XLogP of 11.99, 8 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-2-yl)-5,12-dibutylquinolino[2,3-b]acridine-7,14-dione is sourced from PubChem (CID 138622628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).