bis(2,3-dimethyl-1,10-phenanthroline);hydrate

C28H26N4O — CID 174743751

IUPACbis(2,3-dimethyl-1,10-phenanthroline);hydrate
SMILESCc1cc2ccc3cccnc3c2nc1C.Cc1cc2ccc3cccnc3c2nc1C.O
InChIInChI=1S/2C14H12N2.H2O/c2*1-9-8-12-6-5-11-4-3-7-15-13(11)14(12)16-10(9)2;/h2*3-8H,1-2H3;1H2
InChIKeyYJBKZMJOOPLHFO-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.97
Rot. Bonds

About bis(2,3-dimethyl-1,10-phenanthroline);hydrate

bis(2,3-dimethyl-1,10-phenanthroline);hydrate (PubChem CID 174743751) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is bis(2,3-dimethyl-1,10-phenanthroline);hydrate.

Molecular Properties

Compound Namebis(2,3-dimethyl-1,10-phenanthroline);hydrate
PubChem CID174743751
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC Namebis(2,3-dimethyl-1,10-phenanthroline);hydrate
SMILESCc1cc2ccc3cccnc3c2nc1C.Cc1cc2ccc3cccnc3c2nc1C.O
InChIInChI=1S/2C14H12N2.H2O/c2*1-9-8-12-6-5-11-4-3-7-15-13(11)14(12)16-10(9)2;/h2*3-8H,1-2H3;1H2
InChIKeyYJBKZMJOOPLHFO-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'}

Analyze bis(2,3-dimethyl-1,10-phenanthroline);hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methyl-1,10-phenanthrolin-2-yl)hydrazine
CID 63232745
1-(2-methyl-1,10-phenanthrolin-3-yl)ethanone
CID 11593871
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
1,10-phenanthroline;samarium
CID 174616745
iridium(3+);1,10-phenanthroline
CID 175702049
osmium;tris(1,10-phenanthroline)
CID 14251798
CID 58385596
CID 58385596
europium;1,10-phenanthroline
CID 20606755
bis(1,10-phenanthroline);ruthenium
CID 15001085
bis(cadmium(2+));bis(chromium(6+));octakis(oxygen(2-));tetrakis(1,10-phenanthroline);dihydrate
CID 139076364
sodium;cobalt(3+);molybdenum;(oxygen(2-));tris(1,10-phenanthroline);trihydrate
CID 139178820
dichlororuthenium;tris(1,10-phenanthroline);hexahydrate
CID 53393580

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dimethyl-1,10-phenanthroline);hydrate?
The IUPAC name of bis(2,3-dimethyl-1,10-phenanthroline);hydrate (CID 174743751) is bis(2,3-dimethyl-1,10-phenanthroline);hydrate.
What is the SMILES notation for bis(2,3-dimethyl-1,10-phenanthroline);hydrate?
The canonical SMILES for bis(2,3-dimethyl-1,10-phenanthroline);hydrate is Cc1cc2ccc3cccnc3c2nc1C.Cc1cc2ccc3cccnc3c2nc1C.O.
What is the InChIKey of bis(2,3-dimethyl-1,10-phenanthroline);hydrate?
The InChIKey is YJBKZMJOOPLHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12N2.H2O/c2*1-9-8-12-6-5-11-4-3-7-15-13(11)14(12)16-10(9)2;/h2*3-8H,1-2H3;1H2.
What are the key properties of bis(2,3-dimethyl-1,10-phenanthroline);hydrate?
bis(2,3-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(2,3-dimethyl-1,10-phenanthroline);hydrate is sourced from PubChem (CID 174743751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).