copper;2-methyl-7-propan-2-ylphenanthrene-1-carboxylic acid

C19H18CuO2 — CID 174790659

IUPACcopper;2-methyl-7-propan-2-ylphenanthrene-1-carboxylic acid
SMILESCc1ccc2c(ccc3cc(C(C)C)ccc32)c1C(=O)O.[Cu]
InChIInChI=1S/C19H18O2.Cu/c1-11(2)13-5-8-15-14(10-13)6-9-17-16(15)7-4-12(3)18(17)19(20)21;/h4-11H,1-3H3,(H,20,21);
InChIKeyBUNJQIIIMVPXFC-UHFFFAOYSA-N
MW341.90 g/mol
LogP5.12
Rot. Bonds2

About copper;2-methyl-7-propan-2-ylphenanthrene-1-carboxylic acid

copper;2-methyl-7-propan-2-ylphenanthrene-1-carboxylic acid (PubChem CID 174790659) has the molecular formula C19H18CuO2 and a molecular weight of 341.90 g/mol. Its IUPAC name is copper;2-methyl-7-propan-2-ylphenanthrene-1-carboxylic acid.

Molecular Properties

Compound Namecopper;2-methyl-7-propan-2-ylphenanthrene-1-carboxylic acid
PubChem CID174790659
Molecular FormulaC19H18CuO2
Molecular Weight341.90 g/mol
Exact Mass341.06
IUPAC Namecopper;2-methyl-7-propan-2-ylphenanthrene-1-carboxylic acid
SMILESCc1ccc2c(ccc3cc(C(C)C)ccc32)c1C(=O)O.[Cu]
InChIInChI=1S/C19H18O2.Cu/c1-11(2)13-5-8-15-14(10-13)6-9-17-16(15)7-4-12(3)18(17)19(20)21;/h4-11H,1-3H3,(H,20,21);
InChIKeyBUNJQIIIMVPXFC-UHFFFAOYSA-N
XLogP5.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.90
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 copper;2-methyl-7-propan-2-ylphenanthrene-1-carboxylic acid?
The IUPAC name of copper;2-methyl-7-propan-2-ylphenanthrene-1-carboxylic acid (CID 174790659) is copper;2-methyl-7-propan-2-ylphenanthrene-1-carboxylic acid.
What is the SMILES notation for copper;2-methyl-7-propan-2-ylphenanthrene-1-carboxylic acid?
The canonical SMILES for copper;2-methyl-7-propan-2-ylphenanthrene-1-carboxylic acid is Cc1ccc2c(ccc3cc(C(C)C)ccc32)c1C(=O)O.[Cu].
What is the InChIKey of copper;2-methyl-7-propan-2-ylphenanthrene-1-carboxylic acid?
The InChIKey is BUNJQIIIMVPXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2.Cu/c1-11(2)13-5-8-15-14(10-13)6-9-17-16(15)7-4-12(3)18(17)19(20)21;/h4-11H,1-3H3,(H,20,21);.
What are the key properties of copper;2-methyl-7-propan-2-ylphenanthrene-1-carboxylic acid?
copper;2-methyl-7-propan-2-ylphenanthrene-1-carboxylic acid has a molecular weight of 341.90 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2-methyl-7-propan-2-ylphenanthrene-1-carboxylic acid is sourced from PubChem (CID 174790659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).