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(4-Nitrophenyl)-[2,2,4-trimethyl-6-(2,2,4-trimethyl-1,3-dihydroquinolin-4-yl)quinolin-1-yl]methanone

PubChem CID
3091997
Structure
(4-Nitrophenyl)-[2,2,4-trimethyl-6-(2,2,4-trimethyl-1,3-dihydroquinolin-4-yl)quinolin-1-yl]methanone_small.png
(4-Nitrophenyl)-[2,2,4-trimethyl-6-(2,2,4-trimethyl-1,3-dihydroquinolin-4-yl)quinolin-1-yl]methanone_3D_Structure.png
Molecular Formula
Synonyms
  • 2,2,2',2',4,4'-hexamethyl-1'-(4-nitrobenzoyl)-1,1',2,2',3,4-hexahydro-3,6'-biquinoline
  • 5658-03-7
  • BAS 00127106
  • Oprea1_172528
  • Oprea1_511209
Molecular Weight
495.6 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(4-Nitrophenyl)-[2,2,4-trimethyl-6-(2,2,4-trimethyl-1,3-dihydroquinolin-4-yl)quinolin-1-yl]methanone.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-nitrophenyl)-[2,2,4-trimethyl-6-(2,2,4-trimethyl-1,3-dihydroquinolin-4-yl)quinolin-1-yl]methanone
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C31H33N3O3/c1-20-18-30(4,5)33(28(35)21-11-14-23(15-12-21)34(36)37)27-16-13-22(17-24(20)27)31(6)19-29(2,3)32-26-10-8-7-9-25(26)31/h7-18,32H,19H2,1-6H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

PPTLQOQXJQPORK-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC1=CC(N(C2=C1C=C(C=C2)C3(CC(NC4=CC=CC=C43)(C)C)C)C(=O)C5=CC=C(C=C5)[N+](=O)[O-])(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C31H33N3O3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

5658-03-7

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
495.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
6.6
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
495.25219192 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
495.25219192 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
78.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
37
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
928
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Information Sources

CONTENTS