10-(10-carboxyphenanthrene-9-carbonyl)oxycarbonylphenanthrene-9-carboxylic acid

C32H18O7 — CID 87985720

IUPAC10-(10-carboxyphenanthrene-9-carbonyl)oxycarbonylphenanthrene-9-carboxylic acid
SMILESO=C(O)c1c(C(=O)OC(=O)c2c(C(=O)O)c3ccccc3c3ccccc23)c2ccccc2c2ccccc12
InChIInChI=1S/C32H18O7/c33-29(34)25-21-13-5-1-9-17(21)19-11-3-7-15-23(19)27(25)31(37)39-32(38)28-24-16-8-4-12-20(24)18-10-2-6-14-22(18)26(28)30(35)36/h1-16H,(H,33,34)(H,35,36)
InChIKeyNHBVAWXZAKNVRC-UHFFFAOYSA-N
MW514.49 g/mol
LogP6.69
Rot. Bonds4

About 10-(10-carboxyphenanthrene-9-carbonyl)oxycarbonylphenanthrene-9-carboxylic acid

10-(10-carboxyphenanthrene-9-carbonyl)oxycarbonylphenanthrene-9-carboxylic acid (PubChem CID 87985720) has the molecular formula C32H18O7 and a molecular weight of 514.49 g/mol. Its IUPAC name is 10-(10-carboxyphenanthrene-9-carbonyl)oxycarbonylphenanthrene-9-carboxylic acid.

Molecular Properties

Compound Name10-(10-carboxyphenanthrene-9-carbonyl)oxycarbonylphenanthrene-9-carboxylic acid
PubChem CID87985720
Molecular FormulaC32H18O7
Molecular Weight514.49 g/mol
Exact Mass514.11
IUPAC Name10-(10-carboxyphenanthrene-9-carbonyl)oxycarbonylphenanthrene-9-carboxylic acid
SMILESO=C(O)c1c(C(=O)OC(=O)c2c(C(=O)O)c3ccccc3c3ccccc23)c2ccccc2c2ccccc12
InChIInChI=1S/C32H18O7/c33-29(34)25-21-13-5-1-9-17(21)19-11-3-7-15-23(19)27(25)31(37)39-32(38)28-24-16-8-4-12-20(24)18-10-2-6-14-22(18)26(28)30(35)36/h1-16H,(H,33,34)(H,35,36)
InChIKeyNHBVAWXZAKNVRC-UHFFFAOYSA-N
XLogP6.69
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.49
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(10-carboxyphenanthrene-9-carbonyl)oxycarbonylphenanthrene-9-carboxylic acid?
The IUPAC name of 10-(10-carboxyphenanthrene-9-carbonyl)oxycarbonylphenanthrene-9-carboxylic acid (CID 87985720) is 10-(10-carboxyphenanthrene-9-carbonyl)oxycarbonylphenanthrene-9-carboxylic acid.
What is the SMILES notation for 10-(10-carboxyphenanthrene-9-carbonyl)oxycarbonylphenanthrene-9-carboxylic acid?
The canonical SMILES for 10-(10-carboxyphenanthrene-9-carbonyl)oxycarbonylphenanthrene-9-carboxylic acid is O=C(O)c1c(C(=O)OC(=O)c2c(C(=O)O)c3ccccc3c3ccccc23)c2ccccc2c2ccccc12.
What is the InChIKey of 10-(10-carboxyphenanthrene-9-carbonyl)oxycarbonylphenanthrene-9-carboxylic acid?
The InChIKey is NHBVAWXZAKNVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18O7/c33-29(34)25-21-13-5-1-9-17(21)19-11-3-7-15-23(19)27(25)31(37)39-32(38)28-24-16-8-4-12-20(24)18-10-2-6-14-22(18)26(28)30(35)36/h1-16H,(H,33,34)(H,35,36).
What are the key properties of 10-(10-carboxyphenanthrene-9-carbonyl)oxycarbonylphenanthrene-9-carboxylic acid?
10-(10-carboxyphenanthrene-9-carbonyl)oxycarbonylphenanthrene-9-carboxylic acid has a molecular weight of 514.49 g/mol, XLogP of 6.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(10-carboxyphenanthrene-9-carbonyl)oxycarbonylphenanthrene-9-carboxylic acid is sourced from PubChem (CID 87985720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).