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

C34H49BN2O2 — CID 157194421

IUPACethane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine
SMILESCC.CC.CC.OB(O)c1ccccc1.c1ccc(-c2ccncc2)cc1.c1ccc(C2CCNCC2)cc1
InChIInChI=1S/C11H15N.C11H9N.C6H7BO2.3C2H6/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;3*1-2/h1-5,11-12H,6-9H2;1-9H;1-5,8-9H;3*1-2H3
InChIKeyAQBQLYNNBQWZPO-UHFFFAOYSA-N
MW528.59 g/mol
LogP7.35
Rot. Bonds3

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

ethane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine (PubChem CID 157194421) has the molecular formula C34H49BN2O2 and a molecular weight of 528.59 g/mol. Its IUPAC name is ethane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine.

Molecular Properties

Compound Nameethane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine
PubChem CID157194421
Molecular FormulaC34H49BN2O2
Molecular Weight528.59 g/mol
Exact Mass528.39
IUPAC Nameethane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine
SMILESCC.CC.CC.OB(O)c1ccccc1.c1ccc(-c2ccncc2)cc1.c1ccc(C2CCNCC2)cc1
InChIInChI=1S/C11H15N.C11H9N.C6H7BO2.3C2H6/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;3*1-2/h1-5,11-12H,6-9H2;1-9H;1-5,8-9H;3*1-2H3
InChIKeyAQBQLYNNBQWZPO-UHFFFAOYSA-N
XLogP7.35
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 57.35
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
1-[3-[4-[4-[3-(3,4-Dimethylpyridin-1-ium-1-yl)propyl]phenyl]phenyl]propyl]-3,4-dimethylpyridin-1-ium dibromide
CID 24743361
N-[phenyl(4-pyridinyl)methyl]aniline
CID 2837631
N-(3,3-Diphenylpropyl)-4-pyridinamine
CID 71139
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
7-(6-Phenyl-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
CID 71451809
7-Pyridin-4-yl-3-azabicyclo[3.3.1]non-6-ene
CID 71457131
2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 118727073

Frequently Asked Questions

What is the IUPAC name of ethane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine?
The IUPAC name of ethane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine (CID 157194421) is ethane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine.
What is the SMILES notation for ethane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine?
The canonical SMILES for ethane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine is CC.CC.CC.OB(O)c1ccccc1.c1ccc(-c2ccncc2)cc1.c1ccc(C2CCNCC2)cc1.
What is the InChIKey of ethane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine?
The InChIKey is AQBQLYNNBQWZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N.C11H9N.C6H7BO2.3C2H6/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;3*1-2/h1-5,11-12H,6-9H2;1-9H;1-5,8-9H;3*1-2H3.
What are the key properties of ethane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine?
ethane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine has a molecular weight of 528.59 g/mol, XLogP of 7.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;phenylboronic acid;4-phenylpiperidine;4-phenylpyridine is sourced from PubChem (CID 157194421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).