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

C39H21N9 — CID 118397956

IUPAC5-[4-[4,6-bis[4-(6-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C#N)nc5)cc4)nc(-c4ccc(-c5ccc(C#N)nc5)cc4)n3)cc2)cn1
InChIInChI=1S/C39H21N9/c40-19-34-16-13-31(22-43-34)25-1-7-28(8-2-25)37-46-38(29-9-3-26(4-10-29)32-14-17-35(20-41)44-23-32)48-39(47-37)30-11-5-27(6-12-30)33-15-18-36(21-42)45-24-33/h1-18,22-24H
InChIKeyYPNAXCAFCLORHX-UHFFFAOYSA-N
MW615.66 g/mol
LogP7.67
Rot. Bonds6

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

5-[4-[4,6-bis[4-(6-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile (PubChem CID 118397956) has the molecular formula C39H21N9 and a molecular weight of 615.66 g/mol. Its IUPAC name is 5-[4-[4,6-bis[4-(6-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[4,6-bis[4-(6-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile
PubChem CID118397956
Molecular FormulaC39H21N9
Molecular Weight615.66 g/mol
Exact Mass615.19
IUPAC Name5-[4-[4,6-bis[4-(6-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C#N)nc5)cc4)nc(-c4ccc(-c5ccc(C#N)nc5)cc4)n3)cc2)cn1
InChIInChI=1S/C39H21N9/c40-19-34-16-13-31(22-43-34)25-1-7-28(8-2-25)37-46-38(29-9-3-26(4-10-29)32-14-17-35(20-41)44-23-32)48-39(47-37)30-11-5-27(6-12-30)33-15-18-36(21-42)45-24-33/h1-18,22-24H
InChIKeyYPNAXCAFCLORHX-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 5-[4-[4,6-bis[4-(6-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[4-[4,6-bis[4-(6-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile (CID 118397956) is 5-[4-[4,6-bis[4-(6-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-[4,6-bis[4-(6-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[4-[4,6-bis[4-(6-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile is N#Cc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C#N)nc5)cc4)nc(-c4ccc(-c5ccc(C#N)nc5)cc4)n3)cc2)cn1.
What is the InChIKey of 5-[4-[4,6-bis[4-(6-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile?
The InChIKey is YPNAXCAFCLORHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21N9/c40-19-34-16-13-31(22-43-34)25-1-7-28(8-2-25)37-46-38(29-9-3-26(4-10-29)32-14-17-35(20-41)44-23-32)48-39(47-37)30-11-5-27(6-12-30)33-15-18-36(21-42)45-24-33/h1-18,22-24H.
What are the key properties of 5-[4-[4,6-bis[4-(6-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile?
5-[4-[4,6-bis[4-(6-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-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 5-[4-[4,6-bis[4-(6-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 118397956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).