4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid

C39H28F3N3O3 — CID 174494254

IUPAC4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid
SMILESCc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)C(C)C3c1ccc(C#N)cc1.O=C(O)c1cncnc1
InChIInChI=1S/C34H24F3NO.C5H4N2O2/c1-19-16-29-27(26-9-4-3-8-25(19)26)14-15-28-31(23-6-5-7-24(17-23)34(35,36)37)33(39)20(2)30(32(28)29)22-12-10-21(18-38)11-13-22;8-5(9)4-1-6-3-7-2-4/h3-17,20,30-31H,1-2H3;1-3H,(H,8,9)
InChIKeyBIXCJJBHGYUPMN-UHFFFAOYSA-N
MW643.67 g/mol
LogP8.85
Rot. Bonds3

About 4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid

4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid (PubChem CID 174494254) has the molecular formula C39H28F3N3O3 and a molecular weight of 643.67 g/mol. Its IUPAC name is 4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid
PubChem CID174494254
Molecular FormulaC39H28F3N3O3
Molecular Weight643.67 g/mol
Exact Mass643.21
IUPAC Name4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid
SMILESCc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)C(C)C3c1ccc(C#N)cc1.O=C(O)c1cncnc1
InChIInChI=1S/C34H24F3NO.C5H4N2O2/c1-19-16-29-27(26-9-4-3-8-25(19)26)14-15-28-31(23-6-5-7-24(17-23)34(35,36)37)33(39)20(2)30(32(28)29)22-12-10-21(18-38)11-13-22;8-5(9)4-1-6-3-7-2-4/h3-17,20,30-31H,1-2H3;1-3H,(H,8,9)
InChIKeyBIXCJJBHGYUPMN-UHFFFAOYSA-N
XLogP8.85
TPSA103.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.67
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid (CID 174494254) is 4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid is Cc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)C(C)C3c1ccc(C#N)cc1.O=C(O)c1cncnc1.
What is the InChIKey of 4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid?
The InChIKey is BIXCJJBHGYUPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F3NO.C5H4N2O2/c1-19-16-29-27(26-9-4-3-8-25(19)26)14-15-28-31(23-6-5-7-24(17-23)34(35,36)37)33(39)20(2)30(32(28)29)22-12-10-21(18-38)11-13-22;8-5(9)4-1-6-3-7-2-4/h3-17,20,30-31H,1-2H3;1-3H,(H,8,9).
What are the key properties of 4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid?
4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid has a molecular weight of 643.67 g/mol, XLogP of 8.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;pyrimidine-5-carboxylic acid is sourced from PubChem (CID 174494254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).