2-[4-[4,6-bis[4-(4-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-4-carbonitrile

C39H21N9 — CID 118397778

IUPAC2-[4-[4,6-bis[4-(4-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(-c2ccc(-c3nc(-c4ccc(-c5cc(C#N)ccn5)cc4)nc(-c4ccc(-c5cc(C#N)ccn5)cc4)n3)cc2)c1
InChIInChI=1S/C39H21N9/c40-22-25-13-16-43-34(19-25)28-1-7-31(8-2-28)37-46-38(32-9-3-29(4-10-32)35-20-26(23-41)14-17-44-35)48-39(47-37)33-11-5-30(6-12-33)36-21-27(24-42)15-18-45-36/h1-21H
InChIKeyZLHPTBAJFSZUIF-UHFFFAOYSA-N
MW615.66 g/mol
LogP7.67
Rot. Bonds6

About 2-[4-[4,6-bis[4-(4-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-4-carbonitrile

2-[4-[4,6-bis[4-(4-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-4-carbonitrile (PubChem CID 118397778) has the molecular formula C39H21N9 and a molecular weight of 615.66 g/mol. Its IUPAC name is 2-[4-[4,6-bis[4-(4-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[4,6-bis[4-(4-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-4-carbonitrile
PubChem CID118397778
Molecular FormulaC39H21N9
Molecular Weight615.66 g/mol
Exact Mass615.19
IUPAC Name2-[4-[4,6-bis[4-(4-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(-c2ccc(-c3nc(-c4ccc(-c5cc(C#N)ccn5)cc4)nc(-c4ccc(-c5cc(C#N)ccn5)cc4)n3)cc2)c1
InChIInChI=1S/C39H21N9/c40-22-25-13-16-43-34(19-25)28-1-7-31(8-2-28)37-46-38(32-9-3-29(4-10-32)35-20-26(23-41)14-17-44-35)48-39(47-37)33-11-5-30(6-12-33)36-21-27(24-42)15-18-45-36/h1-21H
InChIKeyZLHPTBAJFSZUIF-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-[4-[4,6-bis[4-(4-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[4,6-bis[4-(4-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-4-carbonitrile (CID 118397778) is 2-[4-[4,6-bis[4-(4-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[4,6-bis[4-(4-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[4,6-bis[4-(4-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-4-carbonitrile is N#Cc1ccnc(-c2ccc(-c3nc(-c4ccc(-c5cc(C#N)ccn5)cc4)nc(-c4ccc(-c5cc(C#N)ccn5)cc4)n3)cc2)c1.
What is the InChIKey of 2-[4-[4,6-bis[4-(4-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-4-carbonitrile?
The InChIKey is ZLHPTBAJFSZUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21N9/c40-22-25-13-16-43-34(19-25)28-1-7-31(8-2-28)37-46-38(32-9-3-29(4-10-32)35-20-26(23-41)14-17-44-35)48-39(47-37)33-11-5-30(6-12-33)36-21-27(24-42)15-18-45-36/h1-21H.
What are the key properties of 2-[4-[4,6-bis[4-(4-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-4-carbonitrile?
2-[4-[4,6-bis[4-(4-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]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-[4-[4,6-bis[4-(4-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-4-carbonitrile is sourced from PubChem (CID 118397778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).