5,12-dimethyl-8-(2,4,5-trimethylphenyl)-1,3,10-tris(2,4,6-trimethylphenyl)quinolino[2,3-b]acridine-7,14-dione

C58H56N2O2 — CID 139320970

IUPAC5,12-dimethyl-8-(2,4,5-trimethylphenyl)-1,3,10-tris(2,4,6-trimethylphenyl)quinolino[2,3-b]acridine-7,14-dione
SMILESCc1cc(C)c(-c2cc(-c3cc(C)c(C)cc3C)c3c(=O)c4cc5c(cc4n(C)c3c2)c(=O)c2c(-c3c(C)cc(C)cc3C)cc(-c3c(C)cc(C)cc3C)cc2n5C)c(C)c1
InChIInChI=1S/C58H56N2O2/c1-29-15-35(7)52(36(8)16-29)41-23-44(43-22-33(5)32(4)21-34(43)6)55-50(25-41)59(13)48-28-46-49(27-45(48)57(55)61)60(14)51-26-42(53-37(9)17-30(2)18-38(53)10)24-47(56(51)58(46)62)54-39(11)19-31(3)20-40(54)12/h15-28H,1-14H3
InChIKeyMQHZWUBBZAYHMA-UHFFFAOYSA-N
MW813.10 g/mol
LogP14.07
Rot. Bonds4

About 5,12-dimethyl-8-(2,4,5-trimethylphenyl)-1,3,10-tris(2,4,6-trimethylphenyl)quinolino[2,3-b]acridine-7,14-dione

5,12-dimethyl-8-(2,4,5-trimethylphenyl)-1,3,10-tris(2,4,6-trimethylphenyl)quinolino[2,3-b]acridine-7,14-dione (PubChem CID 139320970) has the molecular formula C58H56N2O2 and a molecular weight of 813.10 g/mol. Its IUPAC name is 5,12-dimethyl-8-(2,4,5-trimethylphenyl)-1,3,10-tris(2,4,6-trimethylphenyl)quinolino[2,3-b]acridine-7,14-dione.

Molecular Properties

Compound Name5,12-dimethyl-8-(2,4,5-trimethylphenyl)-1,3,10-tris(2,4,6-trimethylphenyl)quinolino[2,3-b]acridine-7,14-dione
PubChem CID139320970
Molecular FormulaC58H56N2O2
Molecular Weight813.10 g/mol
Exact Mass812.43
IUPAC Name5,12-dimethyl-8-(2,4,5-trimethylphenyl)-1,3,10-tris(2,4,6-trimethylphenyl)quinolino[2,3-b]acridine-7,14-dione
SMILESCc1cc(C)c(-c2cc(-c3cc(C)c(C)cc3C)c3c(=O)c4cc5c(cc4n(C)c3c2)c(=O)c2c(-c3c(C)cc(C)cc3C)cc(-c3c(C)cc(C)cc3C)cc2n5C)c(C)c1
InChIInChI=1S/C58H56N2O2/c1-29-15-35(7)52(36(8)16-29)41-23-44(43-22-33(5)32(4)21-34(43)6)55-50(25-41)59(13)48-28-46-49(27-45(48)57(55)61)60(14)51-26-42(53-37(9)17-30(2)18-38(53)10)24-47(56(51)58(46)62)54-39(11)19-31(3)20-40(54)12/h15-28H,1-14H3
InChIKeyMQHZWUBBZAYHMA-UHFFFAOYSA-N
XLogP14.07
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.10
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5,12-dimethyl-8-(2,4,5-trimethylphenyl)-1,3,10-tris(2,4,6-trimethylphenyl)quinolino[2,3-b]acridine-7,14-dione?
The IUPAC name of 5,12-dimethyl-8-(2,4,5-trimethylphenyl)-1,3,10-tris(2,4,6-trimethylphenyl)quinolino[2,3-b]acridine-7,14-dione (CID 139320970) is 5,12-dimethyl-8-(2,4,5-trimethylphenyl)-1,3,10-tris(2,4,6-trimethylphenyl)quinolino[2,3-b]acridine-7,14-dione.
What is the SMILES notation for 5,12-dimethyl-8-(2,4,5-trimethylphenyl)-1,3,10-tris(2,4,6-trimethylphenyl)quinolino[2,3-b]acridine-7,14-dione?
The canonical SMILES for 5,12-dimethyl-8-(2,4,5-trimethylphenyl)-1,3,10-tris(2,4,6-trimethylphenyl)quinolino[2,3-b]acridine-7,14-dione is Cc1cc(C)c(-c2cc(-c3cc(C)c(C)cc3C)c3c(=O)c4cc5c(cc4n(C)c3c2)c(=O)c2c(-c3c(C)cc(C)cc3C)cc(-c3c(C)cc(C)cc3C)cc2n5C)c(C)c1.
What is the InChIKey of 5,12-dimethyl-8-(2,4,5-trimethylphenyl)-1,3,10-tris(2,4,6-trimethylphenyl)quinolino[2,3-b]acridine-7,14-dione?
The InChIKey is MQHZWUBBZAYHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H56N2O2/c1-29-15-35(7)52(36(8)16-29)41-23-44(43-22-33(5)32(4)21-34(43)6)55-50(25-41)59(13)48-28-46-49(27-45(48)57(55)61)60(14)51-26-42(53-37(9)17-30(2)18-38(53)10)24-47(56(51)58(46)62)54-39(11)19-31(3)20-40(54)12/h15-28H,1-14H3.
What are the key properties of 5,12-dimethyl-8-(2,4,5-trimethylphenyl)-1,3,10-tris(2,4,6-trimethylphenyl)quinolino[2,3-b]acridine-7,14-dione?
5,12-dimethyl-8-(2,4,5-trimethylphenyl)-1,3,10-tris(2,4,6-trimethylphenyl)quinolino[2,3-b]acridine-7,14-dione has a molecular weight of 813.10 g/mol, XLogP of 14.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-dimethyl-8-(2,4,5-trimethylphenyl)-1,3,10-tris(2,4,6-trimethylphenyl)quinolino[2,3-b]acridine-7,14-dione is sourced from PubChem (CID 139320970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).