CID 175900805

C24H14N2NaO6 — CID 175900805

IUPAC—
SMILESNC(=O)c1c(C(=O)O)c2c(C(=O)O)ccc3c4cccc5cccc(c(c1C(N)=O)c23)c54.[Na]
InChIInChI=1S/C24H14N2O6.Na/c25-21(27)18-16-12-6-2-4-9-3-1-5-10(14(9)12)11-7-8-13(23(29)30)17(15(11)16)20(24(31)32)19(18)22(26)28;/h1-8H,(H2,25,27)(H2,26,28)(H,29,30)(H,31,32);
InChIKeyVLBJZOCVVLAAEN-UHFFFAOYSA-N
MW449.37 g/mol
LogP2.95
Rot. Bonds4

About CID 175900805

CID 175900805 (PubChem CID 175900805) has the molecular formula C24H14N2NaO6 and a molecular weight of 449.37 g/mol.

Molecular Properties

Compound NameCID 175900805
PubChem CID175900805
Molecular FormulaC24H14N2NaO6
Molecular Weight449.37 g/mol
Exact Mass449.07
IUPAC Name—
SMILESNC(=O)c1c(C(=O)O)c2c(C(=O)O)ccc3c4cccc5cccc(c(c1C(N)=O)c23)c54.[Na]
InChIInChI=1S/C24H14N2O6.Na/c25-21(27)18-16-12-6-2-4-9-3-1-5-10(14(9)12)11-7-8-13(23(29)30)17(15(11)16)20(24(31)32)19(18)22(26)28;/h1-8H,(H2,25,27)(H2,26,28)(H,29,30)(H,31,32);
InChIKeyVLBJZOCVVLAAEN-UHFFFAOYSA-N
XLogP2.95
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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heptacyclo[16.8.0.02,11.03,8.04,25.012,17.021,26]hexacosa-1(26),2(11),3,5,7,9,12(17),13,15,18,20,22,24-tridecaene-5,6,16,19-tetracarboxylic acid
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1-(hydrazinecarbonyl)perylene-2-carboxylic acid
CID 87405110
10-(10-carboxy-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid;perylene
CID 87318965

Frequently Asked Questions

What is the IUPAC name of CID 175900805?
The IUPAC name of CID 175900805 (CID 175900805) is not available.
What is the SMILES notation for CID 175900805?
The canonical SMILES for CID 175900805 is NC(=O)c1c(C(=O)O)c2c(C(=O)O)ccc3c4cccc5cccc(c(c1C(N)=O)c23)c54.[Na].
What is the InChIKey of CID 175900805?
The InChIKey is VLBJZOCVVLAAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N2O6.Na/c25-21(27)18-16-12-6-2-4-9-3-1-5-10(14(9)12)11-7-8-13(23(29)30)17(15(11)16)20(24(31)32)19(18)22(26)28;/h1-8H,(H2,25,27)(H2,26,28)(H,29,30)(H,31,32);.
What are the key properties of CID 175900805?
CID 175900805 has a molecular weight of 449.37 g/mol, XLogP of 2.95, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175900805 is sourced from PubChem (CID 175900805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).