3,6-dimethoxyphenanthrene-9-carboxylic acid;phenanthrene-1-carboxylic acid

C32H24O6 — CID 141397623

IUPAC3,6-dimethoxyphenanthrene-9-carboxylic acid;phenanthrene-1-carboxylic acid
SMILESCOc1ccc2cc(C(=O)O)c3ccc(OC)cc3c2c1.O=C(O)c1cccc2c1ccc1ccccc12
InChIInChI=1S/C17H14O4.C15H10O2/c1-20-11-4-3-10-7-16(17(18)19)13-6-5-12(21-2)9-15(13)14(10)8-11;16-15(17)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h3-9H,1-2H3,(H,18,19);1-9H,(H,16,17)
InChIKeyZPULKSDWWBMWJO-UHFFFAOYSA-N
MW504.54 g/mol
LogP7.40
Rot. Bonds4

About 3,6-dimethoxyphenanthrene-9-carboxylic acid;phenanthrene-1-carboxylic acid

3,6-dimethoxyphenanthrene-9-carboxylic acid;phenanthrene-1-carboxylic acid (PubChem CID 141397623) has the molecular formula C32H24O6 and a molecular weight of 504.54 g/mol. Its IUPAC name is 3,6-dimethoxyphenanthrene-9-carboxylic acid;phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name3,6-dimethoxyphenanthrene-9-carboxylic acid;phenanthrene-1-carboxylic acid
PubChem CID141397623
Molecular FormulaC32H24O6
Molecular Weight504.54 g/mol
Exact Mass504.16
IUPAC Name3,6-dimethoxyphenanthrene-9-carboxylic acid;phenanthrene-1-carboxylic acid
SMILESCOc1ccc2cc(C(=O)O)c3ccc(OC)cc3c2c1.O=C(O)c1cccc2c1ccc1ccccc12
InChIInChI=1S/C17H14O4.C15H10O2/c1-20-11-4-3-10-7-16(17(18)19)13-6-5-12(21-2)9-15(13)14(10)8-11;16-15(17)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h3-9H,1-2H3,(H,18,19);1-9H,(H,16,17)
InChIKeyZPULKSDWWBMWJO-UHFFFAOYSA-N
XLogP7.40
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxyphenanthrene-2-carboxylic acid
CID 44721157
1-(2-carboxy-4-hydroxy-6-methoxynaphthalen-1-yl)oxyphenanthrene-3-carboxylic acid
CID 130368637
(2,7-dimethoxynaphthalen-1-yl)-naphthalen-1-ylmethanone
CID 139085652
benzo[a]anthracene-9,10-dicarboxylic acid
CID 175115452
6-(trifluoromethyl)phenanthrene-1-carboxylic acid
CID 625892
2-(6-methoxynaphthalen-1-yl)acetic acid
CID 10398394
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
7,20-dimethoxyhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411039
2-oxo-2-phenanthren-1-ylacetic acid
CID 87124350
2-chrysen-6-yl-2-oxoacetic acid
CID 122213993
3-methoxychrysene-5-carbaldehyde
CID 25194479
(2,5-dimethoxyphenyl)-naphthalen-1-ylmethanone
CID 146006285

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethoxyphenanthrene-9-carboxylic acid;phenanthrene-1-carboxylic acid?
The IUPAC name of 3,6-dimethoxyphenanthrene-9-carboxylic acid;phenanthrene-1-carboxylic acid (CID 141397623) is 3,6-dimethoxyphenanthrene-9-carboxylic acid;phenanthrene-1-carboxylic acid.
What is the SMILES notation for 3,6-dimethoxyphenanthrene-9-carboxylic acid;phenanthrene-1-carboxylic acid?
The canonical SMILES for 3,6-dimethoxyphenanthrene-9-carboxylic acid;phenanthrene-1-carboxylic acid is COc1ccc2cc(C(=O)O)c3ccc(OC)cc3c2c1.O=C(O)c1cccc2c1ccc1ccccc12.
What is the InChIKey of 3,6-dimethoxyphenanthrene-9-carboxylic acid;phenanthrene-1-carboxylic acid?
The InChIKey is ZPULKSDWWBMWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4.C15H10O2/c1-20-11-4-3-10-7-16(17(18)19)13-6-5-12(21-2)9-15(13)14(10)8-11;16-15(17)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h3-9H,1-2H3,(H,18,19);1-9H,(H,16,17).
What are the key properties of 3,6-dimethoxyphenanthrene-9-carboxylic acid;phenanthrene-1-carboxylic acid?
3,6-dimethoxyphenanthrene-9-carboxylic acid;phenanthrene-1-carboxylic acid has a molecular weight of 504.54 g/mol, XLogP of 7.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethoxyphenanthrene-9-carboxylic acid;phenanthrene-1-carboxylic acid is sourced from PubChem (CID 141397623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).