4-[(1S,2R)-2-(4-cyanophenyl)-3,4-di(pyridin-1-ium-4-yl)cyclobutyl]benzonitrile dichloride

C28H22Cl2N4 — CID 139257762

IUPAC4-[(1S,2R)-2-(4-cyanophenyl)-3,4-di(pyridin-1-ium-4-yl)cyclobutyl]benzonitrile dichloride
SMILESN#Cc1ccc([C@@H]2C(c3cc[nH+]cc3)C(c3cc[nH+]cc3)[C@@H]2c2ccc(C#N)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C28H20N4.2ClH/c29-17-19-1-5-21(6-2-19)25-26(22-7-3-20(18-30)4-8-22)28(24-11-15-32-16-12-24)27(25)23-9-13-31-14-10-23;;/h1-16,25-28H;2*1H/t25-,26+,27?,28?;;
InChIKeyOORAWZIBBASHTG-XCDNYQCFSA-N
MW485.42 g/mol
LogP-1.49
Rot. Bonds4

About 4-[(1S,2R)-2-(4-cyanophenyl)-3,4-di(pyridin-1-ium-4-yl)cyclobutyl]benzonitrile dichloride

4-[(1S,2R)-2-(4-cyanophenyl)-3,4-di(pyridin-1-ium-4-yl)cyclobutyl]benzonitrile dichloride (PubChem CID 139257762) has the molecular formula C28H22Cl2N4 and a molecular weight of 485.42 g/mol. Its IUPAC name is 4-[(1S,2R)-2-(4-cyanophenyl)-3,4-di(pyridin-1-ium-4-yl)cyclobutyl]benzonitrile dichloride.

Molecular Properties

Compound Name4-[(1S,2R)-2-(4-cyanophenyl)-3,4-di(pyridin-1-ium-4-yl)cyclobutyl]benzonitrile dichloride
PubChem CID139257762
Molecular FormulaC28H22Cl2N4
Molecular Weight485.42 g/mol
Exact Mass484.12
IUPAC Name4-[(1S,2R)-2-(4-cyanophenyl)-3,4-di(pyridin-1-ium-4-yl)cyclobutyl]benzonitrile dichloride
SMILESN#Cc1ccc([C@@H]2C(c3cc[nH+]cc3)C(c3cc[nH+]cc3)[C@@H]2c2ccc(C#N)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C28H20N4.2ClH/c29-17-19-1-5-21(6-2-19)25-26(22-7-3-20(18-30)4-8-22)28(24-11-15-32-16-12-24)27(25)23-9-13-31-14-10-23;;/h1-16,25-28H;2*1H/t25-,26+,27?,28?;;
InChIKeyOORAWZIBBASHTG-XCDNYQCFSA-N
XLogP-1.49
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.42
LogP ≤ 5-1.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1R,2R,3S,4S)-2-(4-cyanophenyl)-3,4-dipyridin-4-ylcyclobutyl]benzonitrile
CID 102059489
azane;benzene-1,4-dicarbonitrile
CID 174336566
bis(4-cyanophenyl)iodanium chloride
CID 172735512
4-cyclopenta-2,4-dien-1-ylbenzonitrile
CID 101062638
4-amino(13C)benzonitrile
CID 10080388
pyridin-1-ium-4-carbonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 22676427
potassium 4-cyclopropylbenzonitrile
CID 176634269
4-(ethenylamino)benzonitrile
CID 89387089
bis(4-hydroxybenzonitrile);zirconium(2+);dichloride
CID 174392675
4-(4-methylcyclohexyl)benzonitrile
CID 18464047
[3-(4-cyanophenyl)cyclobutyl] formate
CID 57281961
4-(4-prop-2-enoxycyclohexyl)benzonitrile
CID 15051352

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-2-(4-cyanophenyl)-3,4-di(pyridin-1-ium-4-yl)cyclobutyl]benzonitrile dichloride?
The IUPAC name of 4-[(1S,2R)-2-(4-cyanophenyl)-3,4-di(pyridin-1-ium-4-yl)cyclobutyl]benzonitrile dichloride (CID 139257762) is 4-[(1S,2R)-2-(4-cyanophenyl)-3,4-di(pyridin-1-ium-4-yl)cyclobutyl]benzonitrile dichloride.
What is the SMILES notation for 4-[(1S,2R)-2-(4-cyanophenyl)-3,4-di(pyridin-1-ium-4-yl)cyclobutyl]benzonitrile dichloride?
The canonical SMILES for 4-[(1S,2R)-2-(4-cyanophenyl)-3,4-di(pyridin-1-ium-4-yl)cyclobutyl]benzonitrile dichloride is N#Cc1ccc([C@@H]2C(c3cc[nH+]cc3)C(c3cc[nH+]cc3)[C@@H]2c2ccc(C#N)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of 4-[(1S,2R)-2-(4-cyanophenyl)-3,4-di(pyridin-1-ium-4-yl)cyclobutyl]benzonitrile dichloride?
The InChIKey is OORAWZIBBASHTG-XCDNYQCFSA-N. The full InChI is InChI=1S/C28H20N4.2ClH/c29-17-19-1-5-21(6-2-19)25-26(22-7-3-20(18-30)4-8-22)28(24-11-15-32-16-12-24)27(25)23-9-13-31-14-10-23;;/h1-16,25-28H;2*1H/t25-,26+,27?,28?;;.
What are the key properties of 4-[(1S,2R)-2-(4-cyanophenyl)-3,4-di(pyridin-1-ium-4-yl)cyclobutyl]benzonitrile dichloride?
4-[(1S,2R)-2-(4-cyanophenyl)-3,4-di(pyridin-1-ium-4-yl)cyclobutyl]benzonitrile dichloride has a molecular weight of 485.42 g/mol, XLogP of -1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-2-(4-cyanophenyl)-3,4-di(pyridin-1-ium-4-yl)cyclobutyl]benzonitrile dichloride is sourced from PubChem (CID 139257762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).