adamantane-1,3-dicarboxylic acid;bis(1,7-phenanthroline)

C36H32N4O4 — CID 139144650

IUPACadamantane-1,3-dicarboxylic acid;bis(1,7-phenanthroline)
SMILESO=C(O)C12CC3CC(C1)CC(C(=O)O)(C3)C2.c1cnc2c(c1)ccc1ncccc12.c1cnc2c(c1)ccc1ncccc12
InChIInChI=1S/2C12H8N2.C12H16O4/c2*1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1;13-9(14)11-2-7-1-8(4-11)5-12(3-7,6-11)10(15)16/h2*1-8H;7-8H,1-6H2,(H,13,14)(H,15,16)
InChIKeyHIKJQBJPHRFZOJ-UHFFFAOYSA-N
MW584.68 g/mol
LogP7.31
Rot. Bonds2

About adamantane-1,3-dicarboxylic acid;bis(1,7-phenanthroline)

adamantane-1,3-dicarboxylic acid;bis(1,7-phenanthroline) (PubChem CID 139144650) has the molecular formula C36H32N4O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is adamantane-1,3-dicarboxylic acid;bis(1,7-phenanthroline).

Molecular Properties

Compound Nameadamantane-1,3-dicarboxylic acid;bis(1,7-phenanthroline)
PubChem CID139144650
Molecular FormulaC36H32N4O4
Molecular Weight584.68 g/mol
Exact Mass584.24
IUPAC Nameadamantane-1,3-dicarboxylic acid;bis(1,7-phenanthroline)
SMILESO=C(O)C12CC3CC(C1)CC(C(=O)O)(C3)C2.c1cnc2c(c1)ccc1ncccc12.c1cnc2c(c1)ccc1ncccc12
InChIInChI=1S/2C12H8N2.C12H16O4/c2*1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1;13-9(14)11-2-7-1-8(4-11)5-12(3-7,6-11)10(15)16/h2*1-8H;7-8H,1-6H2,(H,13,14)(H,15,16)
InChIKeyHIKJQBJPHRFZOJ-UHFFFAOYSA-N
XLogP7.31
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 adamantane-1,3-dicarboxylic acid;bis(1,7-phenanthroline)?
The IUPAC name of adamantane-1,3-dicarboxylic acid;bis(1,7-phenanthroline) (CID 139144650) is adamantane-1,3-dicarboxylic acid;bis(1,7-phenanthroline).
What is the SMILES notation for adamantane-1,3-dicarboxylic acid;bis(1,7-phenanthroline)?
The canonical SMILES for adamantane-1,3-dicarboxylic acid;bis(1,7-phenanthroline) is O=C(O)C12CC3CC(C1)CC(C(=O)O)(C3)C2.c1cnc2c(c1)ccc1ncccc12.c1cnc2c(c1)ccc1ncccc12.
What is the InChIKey of adamantane-1,3-dicarboxylic acid;bis(1,7-phenanthroline)?
The InChIKey is HIKJQBJPHRFZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8N2.C12H16O4/c2*1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1;13-9(14)11-2-7-1-8(4-11)5-12(3-7,6-11)10(15)16/h2*1-8H;7-8H,1-6H2,(H,13,14)(H,15,16).
What are the key properties of adamantane-1,3-dicarboxylic acid;bis(1,7-phenanthroline)?
adamantane-1,3-dicarboxylic acid;bis(1,7-phenanthroline) has a molecular weight of 584.68 g/mol, XLogP of 7.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1,3-dicarboxylic acid;bis(1,7-phenanthroline) is sourced from PubChem (CID 139144650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).