2,9-di(butan-2-yl)-5,12-bis(4-hydroxyphenyl)quinolino[2,3-b]acridine-7,14-dione

C40H36N2O4 — CID 23522317

IUPAC2,9-di(butan-2-yl)-5,12-bis(4-hydroxyphenyl)quinolino[2,3-b]acridine-7,14-dione
SMILESCCC(C)c1ccc2c(c1)c(=O)c1cc3c(cc1n2-c1ccc(O)cc1)c(=O)c1cc(C(C)CC)ccc1n3-c1ccc(O)cc1
InChIInChI=1S/C40H36N2O4/c1-5-23(3)25-7-17-35-31(19-25)39(45)33-21-38-34(22-37(33)41(35)27-9-13-29(43)14-10-27)40(46)32-20-26(24(4)6-2)8-18-36(32)42(38)28-11-15-30(44)16-12-28/h7-24,43-44H,5-6H2,1-4H3
InChIKeyHWRWUNIZQSHZDC-UHFFFAOYSA-N
MW608.74 g/mol
LogP9.04
Rot. Bonds6

About 2,9-di(butan-2-yl)-5,12-bis(4-hydroxyphenyl)quinolino[2,3-b]acridine-7,14-dione

2,9-di(butan-2-yl)-5,12-bis(4-hydroxyphenyl)quinolino[2,3-b]acridine-7,14-dione (PubChem CID 23522317) has the molecular formula C40H36N2O4 and a molecular weight of 608.74 g/mol. Its IUPAC name is 2,9-di(butan-2-yl)-5,12-bis(4-hydroxyphenyl)quinolino[2,3-b]acridine-7,14-dione.

Molecular Properties

Compound Name2,9-di(butan-2-yl)-5,12-bis(4-hydroxyphenyl)quinolino[2,3-b]acridine-7,14-dione
PubChem CID23522317
Molecular FormulaC40H36N2O4
Molecular Weight608.74 g/mol
Exact Mass608.27
IUPAC Name2,9-di(butan-2-yl)-5,12-bis(4-hydroxyphenyl)quinolino[2,3-b]acridine-7,14-dione
SMILESCCC(C)c1ccc2c(c1)c(=O)c1cc3c(cc1n2-c1ccc(O)cc1)c(=O)c1cc(C(C)CC)ccc1n3-c1ccc(O)cc1
InChIInChI=1S/C40H36N2O4/c1-5-23(3)25-7-17-35-31(19-25)39(45)33-21-38-34(22-37(33)41(35)27-9-13-29(43)14-10-27)40(46)32-20-26(24(4)6-2)8-18-36(32)42(38)28-11-15-30(44)16-12-28/h7-24,43-44H,5-6H2,1-4H3
InChIKeyHWRWUNIZQSHZDC-UHFFFAOYSA-N
XLogP9.04
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 59.04
H-Bond Donors ≤ 52
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-di(butan-2-yl)-5,12-bis(4-hydroxyphenyl)quinolino[2,3-b]acridine-7,14-dione?
The IUPAC name of 2,9-di(butan-2-yl)-5,12-bis(4-hydroxyphenyl)quinolino[2,3-b]acridine-7,14-dione (CID 23522317) is 2,9-di(butan-2-yl)-5,12-bis(4-hydroxyphenyl)quinolino[2,3-b]acridine-7,14-dione.
What is the SMILES notation for 2,9-di(butan-2-yl)-5,12-bis(4-hydroxyphenyl)quinolino[2,3-b]acridine-7,14-dione?
The canonical SMILES for 2,9-di(butan-2-yl)-5,12-bis(4-hydroxyphenyl)quinolino[2,3-b]acridine-7,14-dione is CCC(C)c1ccc2c(c1)c(=O)c1cc3c(cc1n2-c1ccc(O)cc1)c(=O)c1cc(C(C)CC)ccc1n3-c1ccc(O)cc1.
What is the InChIKey of 2,9-di(butan-2-yl)-5,12-bis(4-hydroxyphenyl)quinolino[2,3-b]acridine-7,14-dione?
The InChIKey is HWRWUNIZQSHZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O4/c1-5-23(3)25-7-17-35-31(19-25)39(45)33-21-38-34(22-37(33)41(35)27-9-13-29(43)14-10-27)40(46)32-20-26(24(4)6-2)8-18-36(32)42(38)28-11-15-30(44)16-12-28/h7-24,43-44H,5-6H2,1-4H3.
What are the key properties of 2,9-di(butan-2-yl)-5,12-bis(4-hydroxyphenyl)quinolino[2,3-b]acridine-7,14-dione?
2,9-di(butan-2-yl)-5,12-bis(4-hydroxyphenyl)quinolino[2,3-b]acridine-7,14-dione has a molecular weight of 608.74 g/mol, XLogP of 9.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-di(butan-2-yl)-5,12-bis(4-hydroxyphenyl)quinolino[2,3-b]acridine-7,14-dione is sourced from PubChem (CID 23522317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).