1,10-ditert-butyl-1,10-phenanthroline-1,10-diium;ethane

C26H44N2+2 — CID 158514137

IUPAC1,10-ditert-butyl-1,10-phenanthroline-1,10-diium;ethane
SMILESCC.CC.CC.CC(C)(C)[n+]1cccc2ccc3ccc[n+](C(C)(C)C)c3c21
InChIInChI=1S/C20H26N2.3C2H6/c1-19(2,3)21-13-7-9-15-11-12-16-10-8-14-22(20(4,5)6)18(16)17(15)21;3*1-2/h7-14H,1-6H3;3*1-2H3/q+2;;;
InChIKeyGMZSTNJCCSYTIC-UHFFFAOYSA-N
MW384.65 g/mol
LogP7.16
Rot. Bonds

About 1,10-ditert-butyl-1,10-phenanthroline-1,10-diium;ethane

1,10-ditert-butyl-1,10-phenanthroline-1,10-diium;ethane (PubChem CID 158514137) has the molecular formula C26H44N2+2 and a molecular weight of 384.65 g/mol. Its IUPAC name is 1,10-ditert-butyl-1,10-phenanthroline-1,10-diium;ethane.

Molecular Properties

Compound Name1,10-ditert-butyl-1,10-phenanthroline-1,10-diium;ethane
PubChem CID158514137
Molecular FormulaC26H44N2+2
Molecular Weight384.65 g/mol
Exact Mass384.35
IUPAC Name1,10-ditert-butyl-1,10-phenanthroline-1,10-diium;ethane
SMILESCC.CC.CC.CC(C)(C)[n+]1cccc2ccc3ccc[n+](C(C)(C)C)c3c21
InChIInChI=1S/C20H26N2.3C2H6/c1-19(2,3)21-13-7-9-15-11-12-16-10-8-14-22(20(4,5)6)18(16)17(15)21;3*1-2/h7-14H,1-6H3;3*1-2H3/q+2;;;
InChIKeyGMZSTNJCCSYTIC-UHFFFAOYSA-N
XLogP7.16
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,10-ditert-butyl-1,10-phenanthroline-1,10-diium;ethane 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

1-tert-butyl-2-propan-2-ylpyridin-1-ium
CID 155615445
benzene;hexakis(2,2-dimethylpropane);ethane;naphthalene
CID 159135234
benzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene
CID 163997399
1-tert-butylpyridin-1-ium-2-carbonitrile
CID 155615137
ethane;8-methyl-1-oxidoquinolin-1-ium
CID 91532902
2,2-dimethylpropane;naphthalene
CID 91188461
1-(1-tert-butylpyridin-1-ium-2-yl)azepine
CID 155615491
ethane;naphthalene
CID 144512894
3-tert-butylbenzo[f][1,3]benzoxazol-3-ium
CID 153488295
CID 23421101
CID 23421101
1,10-dimethylpyrido[2,3-f]quinoxaline-1,10-diium
CID 156662553
1-tert-butyl-2-cyclohexylpyridin-1-ium
CID 155615499

Frequently Asked Questions

What is the IUPAC name of 1,10-ditert-butyl-1,10-phenanthroline-1,10-diium;ethane?
The IUPAC name of 1,10-ditert-butyl-1,10-phenanthroline-1,10-diium;ethane (CID 158514137) is 1,10-ditert-butyl-1,10-phenanthroline-1,10-diium;ethane.
What is the SMILES notation for 1,10-ditert-butyl-1,10-phenanthroline-1,10-diium;ethane?
The canonical SMILES for 1,10-ditert-butyl-1,10-phenanthroline-1,10-diium;ethane is CC.CC.CC.CC(C)(C)[n+]1cccc2ccc3ccc[n+](C(C)(C)C)c3c21.
What is the InChIKey of 1,10-ditert-butyl-1,10-phenanthroline-1,10-diium;ethane?
The InChIKey is GMZSTNJCCSYTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2.3C2H6/c1-19(2,3)21-13-7-9-15-11-12-16-10-8-14-22(20(4,5)6)18(16)17(15)21;3*1-2/h7-14H,1-6H3;3*1-2H3/q+2;;;.
What are the key properties of 1,10-ditert-butyl-1,10-phenanthroline-1,10-diium;ethane?
1,10-ditert-butyl-1,10-phenanthroline-1,10-diium;ethane has a molecular weight of 384.65 g/mol, XLogP of 7.16, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-ditert-butyl-1,10-phenanthroline-1,10-diium;ethane is sourced from PubChem (CID 158514137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).