4,11-bis[4-(2-phenylpropan-2-yl)phenoxy]-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione

C50H40N2O4 — CID 139788407

IUPAC4,11-bis[4-(2-phenylpropan-2-yl)phenoxy]-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione
SMILESCC(C)(c1ccccc1)c1ccc(Oc2cccc3c(=O)c4cc5[nH]c6c(Oc7ccc(C(C)(C)c8ccccc8)cc7)cccc6c(=O)c5cc4[nH]c23)cc1
InChIInChI=1S/C50H40N2O4/c1-49(2,31-13-7-5-8-14-31)33-21-25-35(26-22-33)55-43-19-11-17-37-45(43)51-41-29-40-42(30-39(41)47(37)53)52-46-38(48(40)54)18-12-20-44(46)56-36-27-23-34(24-28-36)50(3,4)32-15-9-6-10-16-32/h5-30H,1-4H3,(H,51,53)(H,52,54)
InChIKeyPKMSHSRGYKPRDF-UHFFFAOYSA-N
MW732.88 g/mol
LogP11.91
Rot. Bonds8

About 4,11-bis[4-(2-phenylpropan-2-yl)phenoxy]-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione

4,11-bis[4-(2-phenylpropan-2-yl)phenoxy]-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione (PubChem CID 139788407) has the molecular formula C50H40N2O4 and a molecular weight of 732.88 g/mol. Its IUPAC name is 4,11-bis[4-(2-phenylpropan-2-yl)phenoxy]-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione.

Molecular Properties

Compound Name4,11-bis[4-(2-phenylpropan-2-yl)phenoxy]-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione
PubChem CID139788407
Molecular FormulaC50H40N2O4
Molecular Weight732.88 g/mol
Exact Mass732.30
IUPAC Name4,11-bis[4-(2-phenylpropan-2-yl)phenoxy]-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione
SMILESCC(C)(c1ccccc1)c1ccc(Oc2cccc3c(=O)c4cc5[nH]c6c(Oc7ccc(C(C)(C)c8ccccc8)cc7)cccc6c(=O)c5cc4[nH]c23)cc1
InChIInChI=1S/C50H40N2O4/c1-49(2,31-13-7-5-8-14-31)33-21-25-35(26-22-33)55-43-19-11-17-37-45(43)51-41-29-40-42(30-39(41)47(37)53)52-46-38(48(40)54)18-12-20-44(46)56-36-27-23-34(24-28-36)50(3,4)32-15-9-6-10-16-32/h5-30H,1-4H3,(H,51,53)(H,52,54)
InChIKeyPKMSHSRGYKPRDF-UHFFFAOYSA-N
XLogP11.91
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.88
LogP ≤ 511.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,11-bis[4-(2-phenylpropan-2-yl)phenoxy]-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione with MolForge

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Related Compounds

2,4,9-triphenoxy-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione
CID 139788390
2-[4-(2-phenylpropan-2-yl)phenoxy]phenol
CID 57058375
2-methyl-8-phenoxy-1H-quinolin-4-one
CID 43668334
1-(4-methylphenoxy)-9H-carbazole
CID 141175510
1-methoxy-4-[4-(2-phenylpropan-2-yl)phenoxy]benzene
CID 175430407
2-ethyl-8-phenoxy-1H-quinolin-4-one
CID 43668337
2-chloro-4-[4-[2-[4-(2-chloroquinolin-4-yl)oxyphenyl]propan-2-yl]phenoxy]quinoline
CID 102235402
12-benzyl-4-ethoxy-5H-quinolino[2,3-b]acridine-7,14-dione
CID 139796186
2-phenoxy-10H-acridin-9-one
CID 14029103
2-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]isoindole-1,3-dione
CID 3644728
4-chloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;4,11-dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione
CID 162179481
3-[4-[2-[3-[2-[4-(5-amino-2-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methylaniline
CID 139685602

Frequently Asked Questions

What is the IUPAC name of 4,11-bis[4-(2-phenylpropan-2-yl)phenoxy]-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione?
The IUPAC name of 4,11-bis[4-(2-phenylpropan-2-yl)phenoxy]-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione (CID 139788407) is 4,11-bis[4-(2-phenylpropan-2-yl)phenoxy]-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione.
What is the SMILES notation for 4,11-bis[4-(2-phenylpropan-2-yl)phenoxy]-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione?
The canonical SMILES for 4,11-bis[4-(2-phenylpropan-2-yl)phenoxy]-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione is CC(C)(c1ccccc1)c1ccc(Oc2cccc3c(=O)c4cc5[nH]c6c(Oc7ccc(C(C)(C)c8ccccc8)cc7)cccc6c(=O)c5cc4[nH]c23)cc1.
What is the InChIKey of 4,11-bis[4-(2-phenylpropan-2-yl)phenoxy]-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione?
The InChIKey is PKMSHSRGYKPRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N2O4/c1-49(2,31-13-7-5-8-14-31)33-21-25-35(26-22-33)55-43-19-11-17-37-45(43)51-41-29-40-42(30-39(41)47(37)53)52-46-38(48(40)54)18-12-20-44(46)56-36-27-23-34(24-28-36)50(3,4)32-15-9-6-10-16-32/h5-30H,1-4H3,(H,51,53)(H,52,54).
What are the key properties of 4,11-bis[4-(2-phenylpropan-2-yl)phenoxy]-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione?
4,11-bis[4-(2-phenylpropan-2-yl)phenoxy]-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione has a molecular weight of 732.88 g/mol, XLogP of 11.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis[4-(2-phenylpropan-2-yl)phenoxy]-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione is sourced from PubChem (CID 139788407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).