3,3-dimethyl-2-(3-nitrophenyl)-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid

C36H30N2O4 — CID 174681588

IUPAC3,3-dimethyl-2-(3-nitrophenyl)-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid
SMILESCC1(C)Cc2c(ccc3c2ccc2ccccc23)CC1c1cccc([N+](=O)[O-])c1.O=C(O)c1ccc2ncccc2c1
InChIInChI=1S/C26H23NO2.C10H7NO2/c1-26(2)16-24-18(15-25(26)19-7-5-8-20(14-19)27(28)29)11-13-22-21-9-4-3-6-17(21)10-12-23(22)24;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h3-14,25H,15-16H2,1-2H3;1-6H,(H,12,13)
InChIKeyPQXQSPBUVFFFSS-UHFFFAOYSA-N
MW554.65 g/mol
LogP8.74
Rot. Bonds3

About 3,3-dimethyl-2-(3-nitrophenyl)-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid

3,3-dimethyl-2-(3-nitrophenyl)-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid (PubChem CID 174681588) has the molecular formula C36H30N2O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is 3,3-dimethyl-2-(3-nitrophenyl)-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(3-nitrophenyl)-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid
PubChem CID174681588
Molecular FormulaC36H30N2O4
Molecular Weight554.65 g/mol
Exact Mass554.22
IUPAC Name3,3-dimethyl-2-(3-nitrophenyl)-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid
SMILESCC1(C)Cc2c(ccc3c2ccc2ccccc23)CC1c1cccc([N+](=O)[O-])c1.O=C(O)c1ccc2ncccc2c1
InChIInChI=1S/C26H23NO2.C10H7NO2/c1-26(2)16-24-18(15-25(26)19-7-5-8-20(14-19)27(28)29)11-13-22-21-9-4-3-6-17(21)10-12-23(22)24;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h3-14,25H,15-16H2,1-2H3;1-6H,(H,12,13)
InChIKeyPQXQSPBUVFFFSS-UHFFFAOYSA-N
XLogP8.74
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]-4-methylpiperazine;quinoline-6-carboxylic acid
CID 174670037
2-(3-cyclohexyl-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid
CID 174681650
3,3-dimethyl-2-phenyl-2,4-dihydro-1H-chrysene
CID 175278468
1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]imidazolidin-2-one
CID 174670008
ethane;quinoline-6-carboxylic acid
CID 91364452
2-phenyl-2,4-dihydro-1H-chrysen-3-one;quinoline
CID 174697932
N-[2-(4,4-dimethyl-2,3-dihydro-1H-chrysen-2-yl)phenyl]-2-fluorobenzamide;quinoline-6-carboxylic acid
CID 174682912
1-(3-chlorophenyl)sulfonyl-1,2,3,4-tetrahydrochrysene;quinoline-7-carboxylic acid
CID 174548112
2-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine
CID 174258210
3-quinolin-7-ylbenzoic acid
CID 81224892
4-quinolin-7-ylbenzoic acid
CID 81224662
quinoline;1,2,3,4-tetrahydrochrysene
CID 174331390

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(3-nitrophenyl)-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid?
The IUPAC name of 3,3-dimethyl-2-(3-nitrophenyl)-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid (CID 174681588) is 3,3-dimethyl-2-(3-nitrophenyl)-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-2-(3-nitrophenyl)-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-2-(3-nitrophenyl)-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid is CC1(C)Cc2c(ccc3c2ccc2ccccc23)CC1c1cccc([N+](=O)[O-])c1.O=C(O)c1ccc2ncccc2c1.
What is the InChIKey of 3,3-dimethyl-2-(3-nitrophenyl)-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid?
The InChIKey is PQXQSPBUVFFFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO2.C10H7NO2/c1-26(2)16-24-18(15-25(26)19-7-5-8-20(14-19)27(28)29)11-13-22-21-9-4-3-6-17(21)10-12-23(22)24;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h3-14,25H,15-16H2,1-2H3;1-6H,(H,12,13).
What are the key properties of 3,3-dimethyl-2-(3-nitrophenyl)-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid?
3,3-dimethyl-2-(3-nitrophenyl)-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid has a molecular weight of 554.65 g/mol, XLogP of 8.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(3-nitrophenyl)-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid is sourced from PubChem (CID 174681588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).