2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetonitrile

C32H24N4 — CID 162653149

IUPAC2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetonitrile
SMILESCc1cc(-c2ncc(-c3cccnc3)cc2/C=C/c2ccccc2)cnc1-c1cccc(CC#N)c1
InChIInChI=1S/C32H24N4/c1-23-17-30(22-35-31(23)26-10-5-9-25(18-26)14-15-33)32-27(13-12-24-7-3-2-4-8-24)19-29(21-36-32)28-11-6-16-34-20-28/h2-13,16-22H,14H2,1H3/b13-12+
InChIKeyIMCBWIXVIHNDFR-OUKQBFOZSA-N
MW464.57 g/mol
LogP7.42
Rot. Bonds6

About 2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetonitrile

2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetonitrile (PubChem CID 162653149) has the molecular formula C32H24N4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetonitrile
PubChem CID162653149
Molecular FormulaC32H24N4
Molecular Weight464.57 g/mol
Exact Mass464.20
IUPAC Name2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetonitrile
SMILESCc1cc(-c2ncc(-c3cccnc3)cc2/C=C/c2ccccc2)cnc1-c1cccc(CC#N)c1
InChIInChI=1S/C32H24N4/c1-23-17-30(22-35-31(23)26-10-5-9-25(18-26)14-15-33)32-27(13-12-24-7-3-2-4-8-24)19-29(21-36-32)28-11-6-16-34-20-28/h2-13,16-22H,14H2,1H3/b13-12+
InChIKeyIMCBWIXVIHNDFR-OUKQBFOZSA-N
XLogP7.42
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetonitrile?
The IUPAC name of 2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetonitrile (CID 162653149) is 2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetonitrile is Cc1cc(-c2ncc(-c3cccnc3)cc2/C=C/c2ccccc2)cnc1-c1cccc(CC#N)c1.
What is the InChIKey of 2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetonitrile?
The InChIKey is IMCBWIXVIHNDFR-OUKQBFOZSA-N. The full InChI is InChI=1S/C32H24N4/c1-23-17-30(22-35-31(23)26-10-5-9-25(18-26)14-15-33)32-27(13-12-24-7-3-2-4-8-24)19-29(21-36-32)28-11-6-16-34-20-28/h2-13,16-22H,14H2,1H3/b13-12+.
What are the key properties of 2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetonitrile?
2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetonitrile has a molecular weight of 464.57 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetonitrile is sourced from PubChem (CID 162653149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).