ethane;methane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine;hydrochloride

C42H76BClN2O2 — CID 159372369

IUPACethane;methane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine;hydrochloride
SMILESC.C.CC.CC.CC.CC.CC.CC.Cl.OB(O)c1ccccc1.c1ccc(-c2ccncc2)cc1.c1ccc(C2CCNCC2)cc1
InChIInChI=1S/C11H15N.C11H9N.C6H7BO2.6C2H6.2CH4.ClH/c2*1-2-4-10(5-3-1)11-6-8-12-9-7-11;8-7(9)6-4-2-1-3-5-6;6*1-2;;;/h1-5,11-12H,6-9H2;1-9H;1-5,8-9H;6*1-2H3;2*1H4;1H
InChIKeyPNZGYCWYKGRNAJ-UHFFFAOYSA-N
MW687.35 g/mol
LogP12.12
Rot. Bonds3

About ethane;methane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine;hydrochloride

ethane;methane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine;hydrochloride (PubChem CID 159372369) has the molecular formula C42H76BClN2O2 and a molecular weight of 687.35 g/mol. Its IUPAC name is ethane;methane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine;hydrochloride.

Molecular Properties

Compound Nameethane;methane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine;hydrochloride
PubChem CID159372369
Molecular FormulaC42H76BClN2O2
Molecular Weight687.35 g/mol
Exact Mass686.57
IUPAC Nameethane;methane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine;hydrochloride
SMILESC.C.CC.CC.CC.CC.CC.CC.Cl.OB(O)c1ccccc1.c1ccc(-c2ccncc2)cc1.c1ccc(C2CCNCC2)cc1
InChIInChI=1S/C11H15N.C11H9N.C6H7BO2.6C2H6.2CH4.ClH/c2*1-2-4-10(5-3-1)11-6-8-12-9-7-11;8-7(9)6-4-2-1-3-5-6;6*1-2;;;/h1-5,11-12H,6-9H2;1-9H;1-5,8-9H;6*1-2H3;2*1H4;1H
InChIKeyPNZGYCWYKGRNAJ-UHFFFAOYSA-N
XLogP12.12
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.35
LogP ≤ 512.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-Triphenylmethylaminomethyl)pyridine
CID 24868317
7-(5-Phenyl-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
CID 57485798
2-phenyl-2-{5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}ethan-1-amine
CID 23646979
3-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22676613
but-(2E)-en-1,4-diyl-1,1'-bis(4-(3-phenylpropyl)-pyridinium) dibromide (10)
CID 52914674
4-Cyclohexyl-1-[[3-[3-[(4-cyclohexylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
CID 52951935
4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)butan-1-amine
CID 118727074
2-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)ethanamine
CID 118727096
3-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 118727097
4-[4-(2,2-diphenylethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)butan-1-amine
CID 118727098
3,5-dimethyl-N-(pyridin-4-ylmethyl)adamantan-1-amine;hydrochloride
CID 6459696
(3s,5s,7s)-N-(pyridin-4-ylmethyl)adamantan-1-amine hydrochloride
CID 16192681

Frequently Asked Questions

What is the IUPAC name of ethane;methane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine;hydrochloride?
The IUPAC name of ethane;methane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine;hydrochloride (CID 159372369) is ethane;methane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine;hydrochloride.
What is the SMILES notation for ethane;methane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine;hydrochloride?
The canonical SMILES for ethane;methane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine;hydrochloride is C.C.CC.CC.CC.CC.CC.CC.Cl.OB(O)c1ccccc1.c1ccc(-c2ccncc2)cc1.c1ccc(C2CCNCC2)cc1.
What is the InChIKey of ethane;methane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine;hydrochloride?
The InChIKey is PNZGYCWYKGRNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N.C11H9N.C6H7BO2.6C2H6.2CH4.ClH/c2*1-2-4-10(5-3-1)11-6-8-12-9-7-11;8-7(9)6-4-2-1-3-5-6;6*1-2;;;/h1-5,11-12H,6-9H2;1-9H;1-5,8-9H;6*1-2H3;2*1H4;1H.
What are the key properties of ethane;methane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine;hydrochloride?
ethane;methane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine;hydrochloride has a molecular weight of 687.35 g/mol, XLogP of 12.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine;hydrochloride is sourced from PubChem (CID 159372369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).