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

C39H21N9 — CID 118397801

IUPAC6-[4-[4,6-bis[4-(5-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C#N)cn5)cc4)nc(-c4ccc(-c5ccc(C#N)cn5)cc4)n3)cc2)nc1
InChIInChI=1S/C39H21N9/c40-19-25-1-16-34(43-22-25)28-4-10-31(11-5-28)37-46-38(32-12-6-29(7-13-32)35-17-2-26(20-41)23-44-35)48-39(47-37)33-14-8-30(9-15-33)36-18-3-27(21-42)24-45-36/h1-18,22-24H
InChIKeySLAUMULRFDIBAY-UHFFFAOYSA-N
MW615.66 g/mol
LogP7.67
Rot. Bonds6

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

6-[4-[4,6-bis[4-(5-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile (PubChem CID 118397801) has the molecular formula C39H21N9 and a molecular weight of 615.66 g/mol. Its IUPAC name is 6-[4-[4,6-bis[4-(5-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[4,6-bis[4-(5-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile
PubChem CID118397801
Molecular FormulaC39H21N9
Molecular Weight615.66 g/mol
Exact Mass615.19
IUPAC Name6-[4-[4,6-bis[4-(5-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C#N)cn5)cc4)nc(-c4ccc(-c5ccc(C#N)cn5)cc4)n3)cc2)nc1
InChIInChI=1S/C39H21N9/c40-19-25-1-16-34(43-22-25)28-4-10-31(11-5-28)37-46-38(32-12-6-29(7-13-32)35-17-2-26(20-41)23-44-35)48-39(47-37)33-14-8-30(9-15-33)36-18-3-27(21-42)24-45-36/h1-18,22-24H
InChIKeySLAUMULRFDIBAY-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 6-[4-[4,6-bis[4-(5-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[4,6-bis[4-(5-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile (CID 118397801) is 6-[4-[4,6-bis[4-(5-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[4,6-bis[4-(5-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[4,6-bis[4-(5-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile is N#Cc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C#N)cn5)cc4)nc(-c4ccc(-c5ccc(C#N)cn5)cc4)n3)cc2)nc1.
What is the InChIKey of 6-[4-[4,6-bis[4-(5-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile?
The InChIKey is SLAUMULRFDIBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21N9/c40-19-25-1-16-34(43-22-25)28-4-10-31(11-5-28)37-46-38(32-12-6-29(7-13-32)35-17-2-26(20-41)23-44-35)48-39(47-37)33-14-8-30(9-15-33)36-18-3-27(21-42)24-45-36/h1-18,22-24H.
What are the key properties of 6-[4-[4,6-bis[4-(5-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile?
6-[4-[4,6-bis[4-(5-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-3-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 6-[4-[4,6-bis[4-(5-cyano-2-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 118397801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).