cyclohexen-1-ylboronic acid;5-(cyclohexen-1-yl)pyridin-2-amine;bis(5-cyclohexylpyridin-2-amine);5-iodopyridin-2-amine

C44H62BIN8O2 — CID 158266060

IUPACcyclohexen-1-ylboronic acid;5-(cyclohexen-1-yl)pyridin-2-amine;bis(5-cyclohexylpyridin-2-amine);5-iodopyridin-2-amine
SMILESNc1ccc(C2=CCCCC2)cn1.Nc1ccc(C2CCCCC2)cn1.Nc1ccc(C2CCCCC2)cn1.Nc1ccc(I)cn1.OB(O)C1=CCCCC1
InChIInChI=1S/2C11H16N2.C11H14N2.C6H11BO2.C5H5IN2/c3*12-11-7-6-10(8-13-11)9-4-2-1-3-5-9;8-7(9)6-4-2-1-3-5-6;6-4-1-2-5(7)8-3-4/h2*6-9H,1-5H2,(H2,12,13);4,6-8H,1-3,5H2,(H2,12,13);4,8-9H,1-3,5H2;1-3H,(H2,7,8)
InChIKeyGILKKQNRIRTZOZ-UHFFFAOYSA-N
MW872.75 g/mol
LogP9.81
Rot. Bonds4

About cyclohexen-1-ylboronic acid;5-(cyclohexen-1-yl)pyridin-2-amine;bis(5-cyclohexylpyridin-2-amine);5-iodopyridin-2-amine

cyclohexen-1-ylboronic acid;5-(cyclohexen-1-yl)pyridin-2-amine;bis(5-cyclohexylpyridin-2-amine);5-iodopyridin-2-amine (PubChem CID 158266060) has the molecular formula C44H62BIN8O2 and a molecular weight of 872.75 g/mol. Its IUPAC name is cyclohexen-1-ylboronic acid;5-(cyclohexen-1-yl)pyridin-2-amine;bis(5-cyclohexylpyridin-2-amine);5-iodopyridin-2-amine.

Molecular Properties

Compound Namecyclohexen-1-ylboronic acid;5-(cyclohexen-1-yl)pyridin-2-amine;bis(5-cyclohexylpyridin-2-amine);5-iodopyridin-2-amine
PubChem CID158266060
Molecular FormulaC44H62BIN8O2
Molecular Weight872.75 g/mol
Exact Mass872.41
IUPAC Namecyclohexen-1-ylboronic acid;5-(cyclohexen-1-yl)pyridin-2-amine;bis(5-cyclohexylpyridin-2-amine);5-iodopyridin-2-amine
SMILESNc1ccc(C2=CCCCC2)cn1.Nc1ccc(C2CCCCC2)cn1.Nc1ccc(C2CCCCC2)cn1.Nc1ccc(I)cn1.OB(O)C1=CCCCC1
InChIInChI=1S/2C11H16N2.C11H14N2.C6H11BO2.C5H5IN2/c3*12-11-7-6-10(8-13-11)9-4-2-1-3-5-9;8-7(9)6-4-2-1-3-5-6;6-4-1-2-5(7)8-3-4/h2*6-9H,1-5H2,(H2,12,13);4,6-8H,1-3,5H2,(H2,12,13);4,8-9H,1-3,5H2;1-3H,(H2,7,8)
InChIKeyGILKKQNRIRTZOZ-UHFFFAOYSA-N
XLogP9.81
TPSA196.10 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.75
LogP ≤ 59.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-[3-[4-[3-(2-Amino-4-phenylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-4-phenylpyridin-1-ium-2-amine diiodide
CID 44436185
1-[3-[4-[3-(2-Amino-5-phenylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-5-phenylpyridin-1-ium-2-amine diiodide
CID 44436188
1-[12-(2-Amino-4-phenylpyridin-1-ium-1-yl)dodecyl]-5-phenylpyridin-1-ium-2-amine dibromide
CID 44312911
1,3,5-Tris(di-2-pyridylaminomethyl)benzene
CID 5242730
N4,N4,N4',N4'-Tetra(pyridin-2-yl)-[1,1'-biphenyl]-4,4'-diamine
CID 15477991
5-[2-(4-Fluorophenyl)-2-pyridin-2-yl-1-pyridin-3-ylethyl]pyridin-2-amine
CID 11660706
5-[1-(4-Fluorophenyl)-2,2-dipyridin-3-ylethyl]pyridin-2-amine
CID 11682194
6-[1-(4-Fluorophenyl)-2,2-dipyridin-3-ylethyl]pyridin-2-amine
CID 11703422
6-[1-(4-fluorophenyl)-2,2-dipyridin-3-ylethyl]-N-pyridin-2-ylpyridin-2-amine
CID 57795087
3-[1-(4-Fluorophenyl)-2,2-dipyridin-3-ylethyl]-2-piperidin-1-ylpyridine
CID 57795094
5-[2-(2,2-Dipyridin-3-ylethyl)-5-fluorophenyl]pyridin-2-amine
CID 66829363
6-N-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]pyridine-2,6-diamine
CID 66829976

Frequently Asked Questions

What is the IUPAC name of cyclohexen-1-ylboronic acid;5-(cyclohexen-1-yl)pyridin-2-amine;bis(5-cyclohexylpyridin-2-amine);5-iodopyridin-2-amine?
The IUPAC name of cyclohexen-1-ylboronic acid;5-(cyclohexen-1-yl)pyridin-2-amine;bis(5-cyclohexylpyridin-2-amine);5-iodopyridin-2-amine (CID 158266060) is cyclohexen-1-ylboronic acid;5-(cyclohexen-1-yl)pyridin-2-amine;bis(5-cyclohexylpyridin-2-amine);5-iodopyridin-2-amine.
What is the SMILES notation for cyclohexen-1-ylboronic acid;5-(cyclohexen-1-yl)pyridin-2-amine;bis(5-cyclohexylpyridin-2-amine);5-iodopyridin-2-amine?
The canonical SMILES for cyclohexen-1-ylboronic acid;5-(cyclohexen-1-yl)pyridin-2-amine;bis(5-cyclohexylpyridin-2-amine);5-iodopyridin-2-amine is Nc1ccc(C2=CCCCC2)cn1.Nc1ccc(C2CCCCC2)cn1.Nc1ccc(C2CCCCC2)cn1.Nc1ccc(I)cn1.OB(O)C1=CCCCC1.
What is the InChIKey of cyclohexen-1-ylboronic acid;5-(cyclohexen-1-yl)pyridin-2-amine;bis(5-cyclohexylpyridin-2-amine);5-iodopyridin-2-amine?
The InChIKey is GILKKQNRIRTZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H16N2.C11H14N2.C6H11BO2.C5H5IN2/c3*12-11-7-6-10(8-13-11)9-4-2-1-3-5-9;8-7(9)6-4-2-1-3-5-6;6-4-1-2-5(7)8-3-4/h2*6-9H,1-5H2,(H2,12,13);4,6-8H,1-3,5H2,(H2,12,13);4,8-9H,1-3,5H2;1-3H,(H2,7,8).
What are the key properties of cyclohexen-1-ylboronic acid;5-(cyclohexen-1-yl)pyridin-2-amine;bis(5-cyclohexylpyridin-2-amine);5-iodopyridin-2-amine?
cyclohexen-1-ylboronic acid;5-(cyclohexen-1-yl)pyridin-2-amine;bis(5-cyclohexylpyridin-2-amine);5-iodopyridin-2-amine has a molecular weight of 872.75 g/mol, XLogP of 9.81, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexen-1-ylboronic acid;5-(cyclohexen-1-yl)pyridin-2-amine;bis(5-cyclohexylpyridin-2-amine);5-iodopyridin-2-amine is sourced from PubChem (CID 158266060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).