disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;methanesulfonate;hydrate

C28H28N2Na2O7S2 — CID 154701020

IUPACdisodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;methanesulfonate;hydrate
SMILESCS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.O.[Na+].[Na+]
InChIInChI=1S/C26H20N2.2CH4O3S.2Na.H2O/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;2*1-5(2,3)4;;;/h3-16H,1-2H3;2*1H3,(H,2,3,4);;;1H2/q;;;2*+1;/p-2
InChIKeyIRHVENFFDDATJC-UHFFFAOYSA-L
MW614.65 g/mol
LogP-1.76
Rot. Bonds2

About disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;methanesulfonate;hydrate

disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;methanesulfonate;hydrate (PubChem CID 154701020) has the molecular formula C28H28N2Na2O7S2 and a molecular weight of 614.65 g/mol. Its IUPAC name is disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;methanesulfonate;hydrate.

Molecular Properties

Compound Namedisodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;methanesulfonate;hydrate
PubChem CID154701020
Molecular FormulaC28H28N2Na2O7S2
Molecular Weight614.65 g/mol
Exact Mass614.11
IUPAC Namedisodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;methanesulfonate;hydrate
SMILESCS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.O.[Na+].[Na+]
InChIInChI=1S/C26H20N2.2CH4O3S.2Na.H2O/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;2*1-5(2,3)4;;;/h3-16H,1-2H3;2*1H3,(H,2,3,4);;;1H2/q;;;2*+1;/p-2
InChIKeyIRHVENFFDDATJC-UHFFFAOYSA-L
XLogP-1.76
TPSA171.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.65
LogP ≤ 5-1.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;sulfo hydrogen sulfate
CID 69027063
2-methyl-4,7,9-triphenyl-1,10-phenanthroline
CID 58704555
3-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate
CID 101425604
2-[2,5-dimethyl-4-(9-methyl-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-methyl-4,7-diphenyl-1,10-phenanthroline
CID 59736414
2,9-dimethyl-4,7-bis(4-methylphenyl)-1,10-phenanthroline
CID 71202847
sodium;4-[2,9-dimethyl-7-(4-oxidoperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;methanone;4-phenylpyridine;rhenium
CID 161372532
2,9-dimethyl-4-(3-methylcyclohexa-1,5-dien-1-yl)-7-phenyl-1,10-phenanthroline
CID 146321201
2-methyl-4-phenylquinolin-8-ol;phenol
CID 174796538
2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-4-phenyl-1,10-phenanthroline
CID 168818387
[4-[7-(4-dimethylsilylphenyl)-2,9-dimethyl-1,10-phenanthrolin-4-yl]phenyl]-dimethylsilane
CID 137328798
2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
2-methyl-9-[2-methyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline
CID 59736480

Frequently Asked Questions

What is the IUPAC name of disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;methanesulfonate;hydrate?
The IUPAC name of disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;methanesulfonate;hydrate (CID 154701020) is disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;methanesulfonate;hydrate.
What is the SMILES notation for disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;methanesulfonate;hydrate?
The canonical SMILES for disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;methanesulfonate;hydrate is CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.O.[Na+].[Na+].
What is the InChIKey of disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;methanesulfonate;hydrate?
The InChIKey is IRHVENFFDDATJC-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H20N2.2CH4O3S.2Na.H2O/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;2*1-5(2,3)4;;;/h3-16H,1-2H3;2*1H3,(H,2,3,4);;;1H2/q;;;2*+1;/p-2.
What are the key properties of disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;methanesulfonate;hydrate?
disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;methanesulfonate;hydrate has a molecular weight of 614.65 g/mol, XLogP of -1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;methanesulfonate;hydrate is sourced from PubChem (CID 154701020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).