4-chloropyridine-2-carbonitrile;deuterium monohydride;ethane;phenylboronic acid;4-phenylpyridine-2-carbonitrile

C32H44BClN4O2 — CID 158306801

IUPAC4-chloropyridine-2-carbonitrile;deuterium monohydride;ethane;phenylboronic acid;4-phenylpyridine-2-carbonitrile
SMILESCC.CC.CC.CC.N#Cc1cc(-c2ccccc2)ccn1.N#Cc1cc(Cl)ccn1.OB(O)c1ccccc1.[H][2H]
InChIInChI=1S/C12H8N2.C6H7BO2.C6H3ClN2.4C2H6.H2/c13-9-12-8-11(6-7-14-12)10-4-2-1-3-5-10;8-7(9)6-4-2-1-3-5-6;7-5-1-2-9-6(3-5)4-8;4*1-2;/h1-8H;1-5,8-9H;1-3H;4*1-2H3;1H/i;;;;;;;1+1
InChIKeyGNEHFUUYZLBABJ-MXGYIUITSA-N
MW564.00 g/mol
LogP7.94
Rot. Bonds2

About 4-chloropyridine-2-carbonitrile;deuterium monohydride;ethane;phenylboronic acid;4-phenylpyridine-2-carbonitrile

4-chloropyridine-2-carbonitrile;deuterium monohydride;ethane;phenylboronic acid;4-phenylpyridine-2-carbonitrile (PubChem CID 158306801) has the molecular formula C32H44BClN4O2 and a molecular weight of 564.00 g/mol. Its IUPAC name is 4-chloropyridine-2-carbonitrile;deuterium monohydride;ethane;phenylboronic acid;4-phenylpyridine-2-carbonitrile.

Molecular Properties

Compound Name4-chloropyridine-2-carbonitrile;deuterium monohydride;ethane;phenylboronic acid;4-phenylpyridine-2-carbonitrile
PubChem CID158306801
Molecular FormulaC32H44BClN4O2
Molecular Weight564.00 g/mol
Exact Mass563.33
IUPAC Name4-chloropyridine-2-carbonitrile;deuterium monohydride;ethane;phenylboronic acid;4-phenylpyridine-2-carbonitrile
SMILESCC.CC.CC.CC.N#Cc1cc(-c2ccccc2)ccn1.N#Cc1cc(Cl)ccn1.OB(O)c1ccccc1.[H][2H]
InChIInChI=1S/C12H8N2.C6H7BO2.C6H3ClN2.4C2H6.H2/c13-9-12-8-11(6-7-14-12)10-4-2-1-3-5-10;8-7(9)6-4-2-1-3-5-6;7-5-1-2-9-6(3-5)4-8;4*1-2;/h1-8H;1-5,8-9H;1-3H;4*1-2H3;1H/i;;;;;;;1+1
InChIKeyGNEHFUUYZLBABJ-MXGYIUITSA-N
XLogP7.94
TPSA113.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.00
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Chlorophenyl)-3-(2,2-dipyridin-3-ylethyl)pyridine
CID 66829616
2-(3-Chlorophenyl)-3-(2,2-dipyridin-3-ylethyl)pyridine
CID 66829709
6-(2-Chlorophenyl)-5-(4-chlorophenyl)-2-(pyridin-3-yl)nicotinonitrile
CID 44441005
2-Chloro-6-(pyridin-4-yl)pyridine-3-carbonitrile
CID 12344276
2-Chloro-4-(pyridin-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 82093014
2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile
CID 3003767
2-(4-Chlorophenyl)-6-pyridin-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 10594649
6-(4-Chlorophenyl)-2-pyridin-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 10618480
[1-[14-Chloro-5-(1-fluoroethyl)-6,12-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl]-2-methylpropan-2-yl]-hydroxy-diphenylsilane
CID 71015364
6-Chloro-2-(4-fluorophenyl)-3,4'-bipyridine-5-carbonitrile
CID 85995034
2-Chloro-6-(4-fluorophenyl)-4-methyl-5-pyridin-4-ylpyridine-3-carbonitrile
CID 85995045
2-Chloro-5-(3-cyano-4-pyridinyl)-6-(4-fluorophenyl)-4-methylpyridine-3-carbonitrile
CID 87456066

Frequently Asked Questions

What is the IUPAC name of 4-chloropyridine-2-carbonitrile;deuterium monohydride;ethane;phenylboronic acid;4-phenylpyridine-2-carbonitrile?
The IUPAC name of 4-chloropyridine-2-carbonitrile;deuterium monohydride;ethane;phenylboronic acid;4-phenylpyridine-2-carbonitrile (CID 158306801) is 4-chloropyridine-2-carbonitrile;deuterium monohydride;ethane;phenylboronic acid;4-phenylpyridine-2-carbonitrile.
What is the SMILES notation for 4-chloropyridine-2-carbonitrile;deuterium monohydride;ethane;phenylboronic acid;4-phenylpyridine-2-carbonitrile?
The canonical SMILES for 4-chloropyridine-2-carbonitrile;deuterium monohydride;ethane;phenylboronic acid;4-phenylpyridine-2-carbonitrile is CC.CC.CC.CC.N#Cc1cc(-c2ccccc2)ccn1.N#Cc1cc(Cl)ccn1.OB(O)c1ccccc1.[H][2H].
What is the InChIKey of 4-chloropyridine-2-carbonitrile;deuterium monohydride;ethane;phenylboronic acid;4-phenylpyridine-2-carbonitrile?
The InChIKey is GNEHFUUYZLBABJ-MXGYIUITSA-N. The full InChI is InChI=1S/C12H8N2.C6H7BO2.C6H3ClN2.4C2H6.H2/c13-9-12-8-11(6-7-14-12)10-4-2-1-3-5-10;8-7(9)6-4-2-1-3-5-6;7-5-1-2-9-6(3-5)4-8;4*1-2;/h1-8H;1-5,8-9H;1-3H;4*1-2H3;1H/i;;;;;;;1+1.
What are the key properties of 4-chloropyridine-2-carbonitrile;deuterium monohydride;ethane;phenylboronic acid;4-phenylpyridine-2-carbonitrile?
4-chloropyridine-2-carbonitrile;deuterium monohydride;ethane;phenylboronic acid;4-phenylpyridine-2-carbonitrile has a molecular weight of 564.00 g/mol, XLogP of 7.94, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloropyridine-2-carbonitrile;deuterium monohydride;ethane;phenylboronic acid;4-phenylpyridine-2-carbonitrile is sourced from PubChem (CID 158306801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).