5,12-dioctylquinolino[2,3-b]acridine-7,14-dione

C36H44N2O2 — CID 58900781

IUPAC5,12-dioctylquinolino[2,3-b]acridine-7,14-dione
SMILESCCCCCCCCn1c2ccccc2c(=O)c2cc3c(cc21)c(=O)c1ccccc1n3CCCCCCCC
InChIInChI=1S/C36H44N2O2/c1-3-5-7-9-11-17-23-37-31-21-15-13-19-27(31)35(39)29-26-34-30(25-33(29)37)36(40)28-20-14-16-22-32(28)38(34)24-18-12-10-8-6-4-2/h13-16,19-22,25-26H,3-12,17-18,23-24H2,1-2H3
InChIKeyLJUCUDOLSONWEF-UHFFFAOYSA-N
MW536.76 g/mol
LogP9.34
Rot. Bonds14

About 5,12-dioctylquinolino[2,3-b]acridine-7,14-dione

5,12-dioctylquinolino[2,3-b]acridine-7,14-dione (PubChem CID 58900781) has the molecular formula C36H44N2O2 and a molecular weight of 536.76 g/mol. Its IUPAC name is 5,12-dioctylquinolino[2,3-b]acridine-7,14-dione.

Molecular Properties

Compound Name5,12-dioctylquinolino[2,3-b]acridine-7,14-dione
PubChem CID58900781
Molecular FormulaC36H44N2O2
Molecular Weight536.76 g/mol
Exact Mass536.34
IUPAC Name5,12-dioctylquinolino[2,3-b]acridine-7,14-dione
SMILESCCCCCCCCn1c2ccccc2c(=O)c2cc3c(cc21)c(=O)c1ccccc1n3CCCCCCCC
InChIInChI=1S/C36H44N2O2/c1-3-5-7-9-11-17-23-37-31-21-15-13-19-27(31)35(39)29-26-34-30(25-33(29)37)36(40)28-20-14-16-22-32(28)38(34)24-18-12-10-8-6-4-2/h13-16,19-22,25-26H,3-12,17-18,23-24H2,1-2H3
InChIKeyLJUCUDOLSONWEF-UHFFFAOYSA-N
XLogP9.34
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(12-ethyl-7,14-dioxoquinolino[2,3-b]acridin-5-yl)hexanoic acid
CID 67024047
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
benzene;9-octylcarbazole
CID 175067369
5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one
CID 67958902
5,12-bis[6-(2-aminoethylamino)hexyl]quinolino[2,3-b]acridine-7,14-dione
CID 15538503
5-hexylindeno[2,1-b]carbazol-7-one
CID 71062005
10-(6-chlorohexyl)acridin-9-one
CID 44566069
9-octylcarbazole-2-carbaldehyde
CID 71623415
9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole
CID 58937439
11-hexyl-[1]benzothiolo[3,2-b]carbazole
CID 71062032
5-[6-(3-hydroxypropoxy)hexyl]-12-[6-(3-methoxypropoxy)hexyl]quinolino[2,3-b]acridine-7,14-dione
CID 58732055

Frequently Asked Questions

What is the IUPAC name of 5,12-dioctylquinolino[2,3-b]acridine-7,14-dione?
The IUPAC name of 5,12-dioctylquinolino[2,3-b]acridine-7,14-dione (CID 58900781) is 5,12-dioctylquinolino[2,3-b]acridine-7,14-dione.
What is the SMILES notation for 5,12-dioctylquinolino[2,3-b]acridine-7,14-dione?
The canonical SMILES for 5,12-dioctylquinolino[2,3-b]acridine-7,14-dione is CCCCCCCCn1c2ccccc2c(=O)c2cc3c(cc21)c(=O)c1ccccc1n3CCCCCCCC.
What is the InChIKey of 5,12-dioctylquinolino[2,3-b]acridine-7,14-dione?
The InChIKey is LJUCUDOLSONWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O2/c1-3-5-7-9-11-17-23-37-31-21-15-13-19-27(31)35(39)29-26-34-30(25-33(29)37)36(40)28-20-14-16-22-32(28)38(34)24-18-12-10-8-6-4-2/h13-16,19-22,25-26H,3-12,17-18,23-24H2,1-2H3.
What are the key properties of 5,12-dioctylquinolino[2,3-b]acridine-7,14-dione?
5,12-dioctylquinolino[2,3-b]acridine-7,14-dione has a molecular weight of 536.76 g/mol, XLogP of 9.34, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-dioctylquinolino[2,3-b]acridine-7,14-dione is sourced from PubChem (CID 58900781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).