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

C42H24N6 — CID 126542641

IUPAC2-[4-[3,5-bis[4-(5-cyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-4-carbonitrile
SMILESN#Cc1cncc(-c2ccc(-c3cc(-c4ccc(-c5cncc(C#N)c5)cc4)cc(-c4ccc(-c5cc(C#N)ccn5)cc4)c3)cc2)c1
InChIInChI=1S/C42H24N6/c43-21-28-13-14-48-42(17-28)36-11-9-33(10-12-36)39-19-37(31-1-5-34(6-2-31)40-15-29(22-44)24-46-26-40)18-38(20-39)32-3-7-35(8-4-32)41-16-30(23-45)25-47-27-41/h1-20,24-27H
InChIKeyPNKXIWFCSKLOPD-UHFFFAOYSA-N
MW612.70 g/mol
LogP9.49
Rot. Bonds6

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

2-[4-[3,5-bis[4-(5-cyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-4-carbonitrile (PubChem CID 126542641) has the molecular formula C42H24N6 and a molecular weight of 612.70 g/mol. Its IUPAC name is 2-[4-[3,5-bis[4-(5-cyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[3,5-bis[4-(5-cyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-4-carbonitrile
PubChem CID126542641
Molecular FormulaC42H24N6
Molecular Weight612.70 g/mol
Exact Mass612.21
IUPAC Name2-[4-[3,5-bis[4-(5-cyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-4-carbonitrile
SMILESN#Cc1cncc(-c2ccc(-c3cc(-c4ccc(-c5cncc(C#N)c5)cc4)cc(-c4ccc(-c5cc(C#N)ccn5)cc4)c3)cc2)c1
InChIInChI=1S/C42H24N6/c43-21-28-13-14-48-42(17-28)36-11-9-33(10-12-36)39-19-37(31-1-5-34(6-2-31)40-15-29(22-44)24-46-26-40)18-38(20-39)32-3-7-35(8-4-32)41-16-30(23-45)25-47-27-41/h1-20,24-27H
InChIKeyPNKXIWFCSKLOPD-UHFFFAOYSA-N
XLogP9.49
TPSA110.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-pyridin-4-ylpyridine-4-carbonitrile
CID 46315387
2-[5-[3,5-bis[6-(4-cyano-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-4-carbonitrile
CID 118397873
2-[3-(6,9-diphenylcarbazol-3-yl)phenyl]pyridine-4-carbonitrile;4-[3-(6,9-diphenylcarbazol-3-yl)phenyl]pyridine-2-carbonitrile;5-[3-(6,9-diphenylcarbazol-3-yl)phenyl]pyridine-3-carbonitrile
CID 162039390
2-[2-(4-chlorophenyl)-4-pyridinyl]pyridine-4-carbonitrile
CID 162406878
2-(4-propan-2-ylphenyl)pyridine-4-carbonitrile
CID 117001817
2-[4-[10-[4-(4-cyano-2-pyridinyl)phenyl]-3-phenylanthracen-9-yl]phenyl]pyridine-4-carbonitrile
CID 126541941
2-[4-(1H-pyrazol-5-yl)phenyl]pyridine-4-carbonitrile
CID 56700738
5-(4-pyridin-4-ylquinolin-6-yl)pyridine-3-carbonitrile
CID 59860010
2-[7-(4-cyano-2-pyridinyl)pyren-2-yl]pyridine-4-carbonitrile
CID 118398062
5-[4-[11-[4-(5-cyano-3-pyridinyl)phenyl]triphenylen-2-yl]phenyl]pyridine-3-carbonitrile
CID 126542126
5-[4-[10-[6-(5-cyano-3-pyridinyl)pyridazin-3-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile
CID 126541950
2-(4-propan-2-yloxyphenyl)pyridine-4-carbonitrile
CID 117001819

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis[4-(5-cyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[3,5-bis[4-(5-cyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-4-carbonitrile (CID 126542641) is 2-[4-[3,5-bis[4-(5-cyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[3,5-bis[4-(5-cyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[3,5-bis[4-(5-cyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-4-carbonitrile is N#Cc1cncc(-c2ccc(-c3cc(-c4ccc(-c5cncc(C#N)c5)cc4)cc(-c4ccc(-c5cc(C#N)ccn5)cc4)c3)cc2)c1.
What is the InChIKey of 2-[4-[3,5-bis[4-(5-cyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-4-carbonitrile?
The InChIKey is PNKXIWFCSKLOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N6/c43-21-28-13-14-48-42(17-28)36-11-9-33(10-12-36)39-19-37(31-1-5-34(6-2-31)40-15-29(22-44)24-46-26-40)18-38(20-39)32-3-7-35(8-4-32)41-16-30(23-45)25-47-27-41/h1-20,24-27H.
What are the key properties of 2-[4-[3,5-bis[4-(5-cyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-4-carbonitrile?
2-[4-[3,5-bis[4-(5-cyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-4-carbonitrile has a molecular weight of 612.70 g/mol, XLogP of 9.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis[4-(5-cyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-4-carbonitrile is sourced from PubChem (CID 126542641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).