bis(2,9-dimethyl-1,10-phenanthroline);hydrate

C28H26N4O — CID 67652146

IUPACbis(2,9-dimethyl-1,10-phenanthroline);hydrate
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O
InChIInChI=1S/2C14H12N2.H2O/c2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;/h2*3-8H,1-2H3;1H2
InChIKeyIEBXFSLFDFHSRD-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.97
Rot. Bonds

About bis(2,9-dimethyl-1,10-phenanthroline);hydrate

bis(2,9-dimethyl-1,10-phenanthroline);hydrate (PubChem CID 67652146) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is bis(2,9-dimethyl-1,10-phenanthroline);hydrate.

Molecular Properties

Compound Namebis(2,9-dimethyl-1,10-phenanthroline);hydrate
PubChem CID67652146
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC Namebis(2,9-dimethyl-1,10-phenanthroline);hydrate
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O
InChIInChI=1S/2C14H12N2.H2O/c2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;/h2*3-8H,1-2H3;1H2
InChIKeyIEBXFSLFDFHSRD-UHFFFAOYSA-N
XLogP5.97
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,10-Phenanthroline
CID 1318
4,7-Diphenyl-1,10-phenanthroline
CID 72812
2,9-Dimethyl-1,10-phenanthroline
CID 65237
Bathocuproine
CID 65149
1,10-Phenanthroline hydrate
CID 21226
4,7-Dimethyl-1,10-phenanthroline
CID 72792
4-Methyl-1,10-phenanthroline
CID 93149
2-Methyl-1,10-phenanthroline
CID 4913356
1,10-Phenanthroline monohydrochloride monohydrate
CID 2723715
2,2'-Biquinoline
CID 8412
1-Methylphenazine
CID 606676
2-(4-Methylphenyl)-3-phenylquinoxaline
CID 2295348

Frequently Asked Questions

What is the IUPAC name of bis(2,9-dimethyl-1,10-phenanthroline);hydrate?
The IUPAC name of bis(2,9-dimethyl-1,10-phenanthroline);hydrate (CID 67652146) is bis(2,9-dimethyl-1,10-phenanthroline);hydrate.
What is the SMILES notation for bis(2,9-dimethyl-1,10-phenanthroline);hydrate?
The canonical SMILES for bis(2,9-dimethyl-1,10-phenanthroline);hydrate is Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O.
What is the InChIKey of bis(2,9-dimethyl-1,10-phenanthroline);hydrate?
The InChIKey is IEBXFSLFDFHSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12N2.H2O/c2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;/h2*3-8H,1-2H3;1H2.
What are the key properties of bis(2,9-dimethyl-1,10-phenanthroline);hydrate?
bis(2,9-dimethyl-1,10-phenanthroline);hydrate has a molecular weight of 434.54 g/mol, XLogP of 5.97, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,9-dimethyl-1,10-phenanthroline);hydrate is sourced from PubChem (CID 67652146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).