2-[5-[3,5-bis[6-(4-cyano-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-4-carbonitrile

C39H21N9 — CID 118397873

IUPAC2-[5-[3,5-bis[6-(4-cyano-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(-c2ccc(-c3cc(-c4ccc(-c5cc(C#N)ccn5)nc4)cc(-c4ccc(-c5cc(C#N)ccn5)nc4)c3)cn2)c1
InChIInChI=1S/C39H21N9/c40-19-25-7-10-43-37(13-25)34-4-1-28(22-46-34)31-16-32(29-2-5-35(47-23-29)38-14-26(20-41)8-11-44-38)18-33(17-31)30-3-6-36(48-24-30)39-15-27(21-42)9-12-45-39/h1-18,22-24H
InChIKeyZNJIZIABLAOMAD-UHFFFAOYSA-N
MW615.66 g/mol
LogP7.67
Rot. Bonds6

About 2-[5-[3,5-bis[6-(4-cyano-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-4-carbonitrile

2-[5-[3,5-bis[6-(4-cyano-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-4-carbonitrile (PubChem CID 118397873) has the molecular formula C39H21N9 and a molecular weight of 615.66 g/mol. Its IUPAC name is 2-[5-[3,5-bis[6-(4-cyano-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[5-[3,5-bis[6-(4-cyano-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-4-carbonitrile
PubChem CID118397873
Molecular FormulaC39H21N9
Molecular Weight615.66 g/mol
Exact Mass615.19
IUPAC Name2-[5-[3,5-bis[6-(4-cyano-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(-c2ccc(-c3cc(-c4ccc(-c5cc(C#N)ccn5)nc4)cc(-c4ccc(-c5cc(C#N)ccn5)nc4)c3)cn2)c1
InChIInChI=1S/C39H21N9/c40-19-25-7-10-43-37(13-25)34-4-1-28(22-46-34)31-16-32(29-2-5-35(47-23-29)38-14-26(20-41)8-11-44-38)18-33(17-31)30-3-6-36(48-24-30)39-15-27(21-42)9-12-45-39/h1-18,22-24H
InChIKeyZNJIZIABLAOMAD-UHFFFAOYSA-N
XLogP7.67
TPSA148.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.66
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,5-bis[6-(4-cyano-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[5-[3,5-bis[6-(4-cyano-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-4-carbonitrile (CID 118397873) is 2-[5-[3,5-bis[6-(4-cyano-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[5-[3,5-bis[6-(4-cyano-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[5-[3,5-bis[6-(4-cyano-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-4-carbonitrile is N#Cc1ccnc(-c2ccc(-c3cc(-c4ccc(-c5cc(C#N)ccn5)nc4)cc(-c4ccc(-c5cc(C#N)ccn5)nc4)c3)cn2)c1.
What is the InChIKey of 2-[5-[3,5-bis[6-(4-cyano-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-4-carbonitrile?
The InChIKey is ZNJIZIABLAOMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21N9/c40-19-25-7-10-43-37(13-25)34-4-1-28(22-46-34)31-16-32(29-2-5-35(47-23-29)38-14-26(20-41)8-11-44-38)18-33(17-31)30-3-6-36(48-24-30)39-15-27(21-42)9-12-45-39/h1-18,22-24H.
What are the key properties of 2-[5-[3,5-bis[6-(4-cyano-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-4-carbonitrile?
2-[5-[3,5-bis[6-(4-cyano-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-4-carbonitrile has a molecular weight of 615.66 g/mol, XLogP of 7.67, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3,5-bis[6-(4-cyano-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-4-carbonitrile is sourced from PubChem (CID 118397873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).