2-[3,5-bis(4-cyano-2-pyridinyl)cyclohexyl]pyridine-4-carbonitrile

C48H36N12 — CID 139117209

IUPAC2-[3,5-bis(4-cyano-2-pyridinyl)cyclohexyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc([C@H]2C[C@@H](c3cc(C#N)ccn3)C[C@@H](c3cc(C#N)ccn3)C2)c1.N#Cc1ccnc([C@H]2C[C@@H](c3cc(C#N)ccn3)C[C@@H](c3cc(C#N)ccn3)C2)c1
InChIInChI=1S/2C24H18N6/c2*25-13-16-1-4-28-22(7-16)19-10-20(23-8-17(14-26)2-5-29-23)12-21(11-19)24-9-18(15-27)3-6-30-24/h2*1-9,19-21H,10-12H2/t2*19-,20+,21-
InChIKeyOUITWWIFEFISFM-RNPAGWERSA-N
MW780.90 g/mol
LogP8.64
Rot. Bonds6

About 2-[3,5-bis(4-cyano-2-pyridinyl)cyclohexyl]pyridine-4-carbonitrile

2-[3,5-bis(4-cyano-2-pyridinyl)cyclohexyl]pyridine-4-carbonitrile (PubChem CID 139117209) has the molecular formula C48H36N12 and a molecular weight of 780.90 g/mol. Its IUPAC name is 2-[3,5-bis(4-cyano-2-pyridinyl)cyclohexyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[3,5-bis(4-cyano-2-pyridinyl)cyclohexyl]pyridine-4-carbonitrile
PubChem CID139117209
Molecular FormulaC48H36N12
Molecular Weight780.90 g/mol
Exact Mass780.32
IUPAC Name2-[3,5-bis(4-cyano-2-pyridinyl)cyclohexyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc([C@H]2C[C@@H](c3cc(C#N)ccn3)C[C@@H](c3cc(C#N)ccn3)C2)c1.N#Cc1ccnc([C@H]2C[C@@H](c3cc(C#N)ccn3)C[C@@H](c3cc(C#N)ccn3)C2)c1
InChIInChI=1S/2C24H18N6/c2*25-13-16-1-4-28-22(7-16)19-10-20(23-8-17(14-26)2-5-29-23)12-21(11-19)24-9-18(15-27)3-6-30-24/h2*1-9,19-21H,10-12H2/t2*19-,20+,21-
InChIKeyOUITWWIFEFISFM-RNPAGWERSA-N
XLogP8.64
TPSA220.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.90
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-cyano-2-pyridinyl)cyclohexyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[3,5-bis(4-cyano-2-pyridinyl)cyclohexyl]pyridine-4-carbonitrile (CID 139117209) is 2-[3,5-bis(4-cyano-2-pyridinyl)cyclohexyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[3,5-bis(4-cyano-2-pyridinyl)cyclohexyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[3,5-bis(4-cyano-2-pyridinyl)cyclohexyl]pyridine-4-carbonitrile is N#Cc1ccnc([C@H]2C[C@@H](c3cc(C#N)ccn3)C[C@@H](c3cc(C#N)ccn3)C2)c1.N#Cc1ccnc([C@H]2C[C@@H](c3cc(C#N)ccn3)C[C@@H](c3cc(C#N)ccn3)C2)c1.
What is the InChIKey of 2-[3,5-bis(4-cyano-2-pyridinyl)cyclohexyl]pyridine-4-carbonitrile?
The InChIKey is OUITWWIFEFISFM-RNPAGWERSA-N. The full InChI is InChI=1S/2C24H18N6/c2*25-13-16-1-4-28-22(7-16)19-10-20(23-8-17(14-26)2-5-29-23)12-21(11-19)24-9-18(15-27)3-6-30-24/h2*1-9,19-21H,10-12H2/t2*19-,20+,21-.
What are the key properties of 2-[3,5-bis(4-cyano-2-pyridinyl)cyclohexyl]pyridine-4-carbonitrile?
2-[3,5-bis(4-cyano-2-pyridinyl)cyclohexyl]pyridine-4-carbonitrile has a molecular weight of 780.90 g/mol, XLogP of 8.64, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-cyano-2-pyridinyl)cyclohexyl]pyridine-4-carbonitrile is sourced from PubChem (CID 139117209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).