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

C39H21N9 — CID 118397936

IUPAC3-[4-[4,6-bis[4-(2-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1-c1ccc(-c2nc(-c3ccc(-c4cccnc4C#N)cc3)nc(-c3ccc(-c4cccnc4C#N)cc3)n2)cc1
InChIInChI=1S/C39H21N9/c40-22-34-31(4-1-19-43-34)25-7-13-28(14-8-25)37-46-38(29-15-9-26(10-16-29)32-5-2-20-44-35(32)23-41)48-39(47-37)30-17-11-27(12-18-30)33-6-3-21-45-36(33)24-42/h1-21H
InChIKeyVRIBXAAVQSCEBL-UHFFFAOYSA-N
MW615.66 g/mol
LogP7.67
Rot. Bonds6

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

3-[4-[4,6-bis[4-(2-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile (PubChem CID 118397936) has the molecular formula C39H21N9 and a molecular weight of 615.66 g/mol. Its IUPAC name is 3-[4-[4,6-bis[4-(2-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-[4,6-bis[4-(2-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile
PubChem CID118397936
Molecular FormulaC39H21N9
Molecular Weight615.66 g/mol
Exact Mass615.19
IUPAC Name3-[4-[4,6-bis[4-(2-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1-c1ccc(-c2nc(-c3ccc(-c4cccnc4C#N)cc3)nc(-c3ccc(-c4cccnc4C#N)cc3)n2)cc1
InChIInChI=1S/C39H21N9/c40-22-34-31(4-1-19-43-34)25-7-13-28(14-8-25)37-46-38(29-15-9-26(10-16-29)32-5-2-20-44-35(32)23-41)48-39(47-37)30-17-11-27(12-18-30)33-6-3-21-45-36(33)24-42/h1-21H
InChIKeyVRIBXAAVQSCEBL-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 3-[4-[4,6-bis[4-(2-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[4-[4,6-bis[4-(2-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile (CID 118397936) is 3-[4-[4,6-bis[4-(2-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[4-[4,6-bis[4-(2-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[4-[4,6-bis[4-(2-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile is N#Cc1ncccc1-c1ccc(-c2nc(-c3ccc(-c4cccnc4C#N)cc3)nc(-c3ccc(-c4cccnc4C#N)cc3)n2)cc1.
What is the InChIKey of 3-[4-[4,6-bis[4-(2-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile?
The InChIKey is VRIBXAAVQSCEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21N9/c40-22-34-31(4-1-19-43-34)25-7-13-28(14-8-25)37-46-38(29-15-9-26(10-16-29)32-5-2-20-44-35(32)23-41)48-39(47-37)30-17-11-27(12-18-30)33-6-3-21-45-36(33)24-42/h1-21H.
What are the key properties of 3-[4-[4,6-bis[4-(2-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile?
3-[4-[4,6-bis[4-(2-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 3-[4-[4,6-bis[4-(2-cyano-3-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 118397936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).