bis(1,4-ditert-butyl-3,6-dihydro-2H-pyridine);bis(1,4-ditert-butylpiperazine);ethane

C58H126N6 — CID 165068604

IUPACbis(1,4-ditert-butyl-3,6-dihydro-2H-pyridine);bis(1,4-ditert-butylpiperazine);ethane
SMILESCC.CC.CC.CC.CC(C)(C)C1=CCN(C(C)(C)C)CC1.CC(C)(C)C1=CCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/2C13H25N.2C12H26N2.4C2H6/c2*1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;2*1-11(2,3)13-7-9-14(10-8-13)12(4,5)6;4*1-2/h2*7H,8-10H2,1-6H3;2*7-10H2,1-6H3;4*1-2H3
InChIKeySJLRMARKOTZKLW-UHFFFAOYSA-N
MW907.69 g/mol
LogP15.43
Rot. Bonds

About bis(1,4-ditert-butyl-3,6-dihydro-2H-pyridine);bis(1,4-ditert-butylpiperazine);ethane

bis(1,4-ditert-butyl-3,6-dihydro-2H-pyridine);bis(1,4-ditert-butylpiperazine);ethane (PubChem CID 165068604) has the molecular formula C58H126N6 and a molecular weight of 907.69 g/mol. Its IUPAC name is bis(1,4-ditert-butyl-3,6-dihydro-2H-pyridine);bis(1,4-ditert-butylpiperazine);ethane.

Molecular Properties

Compound Namebis(1,4-ditert-butyl-3,6-dihydro-2H-pyridine);bis(1,4-ditert-butylpiperazine);ethane
PubChem CID165068604
Molecular FormulaC58H126N6
Molecular Weight907.69 g/mol
Exact Mass907.00
IUPAC Namebis(1,4-ditert-butyl-3,6-dihydro-2H-pyridine);bis(1,4-ditert-butylpiperazine);ethane
SMILESCC.CC.CC.CC.CC(C)(C)C1=CCN(C(C)(C)C)CC1.CC(C)(C)C1=CCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/2C13H25N.2C12H26N2.4C2H6/c2*1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;2*1-11(2,3)13-7-9-14(10-8-13)12(4,5)6;4*1-2/h2*7H,8-10H2,1-6H3;2*7-10H2,1-6H3;4*1-2H3
InChIKeySJLRMARKOTZKLW-UHFFFAOYSA-N
XLogP15.43
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.69
LogP ≤ 515.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(1,4-ditert-butyl-3,6-dihydro-2H-pyridine);bis(1,4-ditert-butylpiperazine);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-cyclohexa-1,5-dien-1-yl-4-[5-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperazin-1-yl]-2,4,4-trimethylpentan-2-yl]piperazine;ethane
CID 143257800
1-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 154548754
methane;1-methyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperidine
CID 157598202
1-Tert-butylpiperazin-4-ide;1-tert-butylpiperidin-4-ide;1-tert-butyl-2,3,4,6-tetrahydropyridin-4-ide;tungsten
CID 157721552
1,4-dimethyl-3,6-dihydro-2H-pyridine;1,5-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;1,3-dimethylpiperidine;1,4-dimethylpiperidine
CID 158143139
1,4-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;1,4-dimethylpiperidine
CID 158248494
4,4-dimethyl-1-propan-2-ylpiperidine;4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridine;1-methyl-4-propan-2-ylpiperazine
CID 158283976
1,4-ditert-butyl-3,6-dihydro-2H-pyridine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine
CID 158834320
1-tert-butyl-4-methyl-3,6-dihydro-2H-pyridine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylpiperidine;methane
CID 158905108
1,4-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;ethane;1-methylpiperidine
CID 159061452
1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);4-methyl-1,4-di(propan-2-yl)piperidine
CID 159094780
1,4-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;1,4-dimethylpiperidine;ethane
CID 159241822

Frequently Asked Questions

What is the IUPAC name of bis(1,4-ditert-butyl-3,6-dihydro-2H-pyridine);bis(1,4-ditert-butylpiperazine);ethane?
The IUPAC name of bis(1,4-ditert-butyl-3,6-dihydro-2H-pyridine);bis(1,4-ditert-butylpiperazine);ethane (CID 165068604) is bis(1,4-ditert-butyl-3,6-dihydro-2H-pyridine);bis(1,4-ditert-butylpiperazine);ethane.
What is the SMILES notation for bis(1,4-ditert-butyl-3,6-dihydro-2H-pyridine);bis(1,4-ditert-butylpiperazine);ethane?
The canonical SMILES for bis(1,4-ditert-butyl-3,6-dihydro-2H-pyridine);bis(1,4-ditert-butylpiperazine);ethane is CC.CC.CC.CC.CC(C)(C)C1=CCN(C(C)(C)C)CC1.CC(C)(C)C1=CCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)CC1.
What is the InChIKey of bis(1,4-ditert-butyl-3,6-dihydro-2H-pyridine);bis(1,4-ditert-butylpiperazine);ethane?
The InChIKey is SJLRMARKOTZKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H25N.2C12H26N2.4C2H6/c2*1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;2*1-11(2,3)13-7-9-14(10-8-13)12(4,5)6;4*1-2/h2*7H,8-10H2,1-6H3;2*7-10H2,1-6H3;4*1-2H3.
What are the key properties of bis(1,4-ditert-butyl-3,6-dihydro-2H-pyridine);bis(1,4-ditert-butylpiperazine);ethane?
bis(1,4-ditert-butyl-3,6-dihydro-2H-pyridine);bis(1,4-ditert-butylpiperazine);ethane has a molecular weight of 907.69 g/mol, XLogP of 15.43, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4-ditert-butyl-3,6-dihydro-2H-pyridine);bis(1,4-ditert-butylpiperazine);ethane is sourced from PubChem (CID 165068604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).