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

C39H21N9 — CID 118397929

IUPAC4-[4-[4,6-bis[4-(2-cyano-4-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2ccc(-c3nc(-c4ccc(-c5ccnc(C#N)c5)cc4)nc(-c4ccc(-c5ccnc(C#N)c5)cc4)n3)cc2)ccn1
InChIInChI=1S/C39H21N9/c40-22-34-19-31(13-16-43-34)25-1-7-28(8-2-25)37-46-38(29-9-3-26(4-10-29)32-14-17-44-35(20-32)23-41)48-39(47-37)30-11-5-27(6-12-30)33-15-18-45-36(21-33)24-42/h1-21H
InChIKeyNKAKCHMXFFQBRK-UHFFFAOYSA-N
MW615.66 g/mol
LogP7.67
Rot. Bonds6

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

4-[4-[4,6-bis[4-(2-cyano-4-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile (PubChem CID 118397929) has the molecular formula C39H21N9 and a molecular weight of 615.66 g/mol. Its IUPAC name is 4-[4-[4,6-bis[4-(2-cyano-4-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[4-[4,6-bis[4-(2-cyano-4-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile
PubChem CID118397929
Molecular FormulaC39H21N9
Molecular Weight615.66 g/mol
Exact Mass615.19
IUPAC Name4-[4-[4,6-bis[4-(2-cyano-4-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2ccc(-c3nc(-c4ccc(-c5ccnc(C#N)c5)cc4)nc(-c4ccc(-c5ccnc(C#N)c5)cc4)n3)cc2)ccn1
InChIInChI=1S/C39H21N9/c40-22-34-19-31(13-16-43-34)25-1-7-28(8-2-25)37-46-38(29-9-3-26(4-10-29)32-14-17-44-35(20-32)23-41)48-39(47-37)30-11-5-27(6-12-30)33-15-18-45-36(21-33)24-42/h1-21H
InChIKeyNKAKCHMXFFQBRK-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

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

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Related Compounds

4-(4-pyren-1-ylphenyl)pyridine-2-carbonitrile
CID 118397762
4-(8-phenyldibenzofuran-2-yl)pyridine-2-carbonitrile
CID 118397912
4-(7-phenyldibenzothiophen-3-yl)pyridine-2-carbonitrile
CID 118397389
4-[4-(7-phenyldibenzothiophen-3-yl)phenyl]pyridine-2-carbonitrile
CID 118397870
4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]pyridine-2-carbonitrile
CID 118398135
2-(2-cyano-4-pyridinyl)pyrimidine-4-carboxylic acid
CID 130454649
4-[10-[10-(2-cyano-4-pyridinyl)anthracen-9-yl]anthracen-9-yl]pyridine-2-carbonitrile
CID 118397821
4-(2-hydroxyphenyl)pyridine-2-carbonitrile
CID 136982033
4-[4-(3-carbazol-9-ylphenyl)phenyl]pyridine-2-carbonitrile
CID 146543438
4-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]pyridine-2-carbonitrile
CID 118397235
4-[7-(2-isocyano-4-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile
CID 140769354
4-[6-[5-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]naphthalen-1-yl]-2-pyridinyl]pyridine-2-carbonitrile
CID 126542233

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4,6-bis[4-(2-cyano-4-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[4-[4,6-bis[4-(2-cyano-4-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile (CID 118397929) is 4-[4-[4,6-bis[4-(2-cyano-4-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[4-[4,6-bis[4-(2-cyano-4-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[4-[4,6-bis[4-(2-cyano-4-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile is N#Cc1cc(-c2ccc(-c3nc(-c4ccc(-c5ccnc(C#N)c5)cc4)nc(-c4ccc(-c5ccnc(C#N)c5)cc4)n3)cc2)ccn1.
What is the InChIKey of 4-[4-[4,6-bis[4-(2-cyano-4-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile?
The InChIKey is NKAKCHMXFFQBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21N9/c40-22-34-19-31(13-16-43-34)25-1-7-28(8-2-25)37-46-38(29-9-3-26(4-10-29)32-14-17-44-35(20-32)23-41)48-39(47-37)30-11-5-27(6-12-30)33-15-18-45-36(21-33)24-42/h1-21H.
What are the key properties of 4-[4-[4,6-bis[4-(2-cyano-4-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile?
4-[4-[4,6-bis[4-(2-cyano-4-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 4-[4-[4,6-bis[4-(2-cyano-4-pyridinyl)phenyl]-1,3,5-triazin-2-yl]phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 118397929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).