4-[3-[5-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile

C41H27N5 — CID 153355009

IUPAC4-[3-[5-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile
SMILESC=Cc1nc(-c2ccc(C#N)cc2)c(-c2cccc3c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cccc23)nc1C=C
InChIInChI=1S/C41H27N5/c1-3-35-36(4-2)44-40(39(43-35)30-23-21-27(26-42)22-24-30)33-19-11-18-32-31(33)17-12-20-34(32)41-45-37(28-13-7-5-8-14-28)25-38(46-41)29-15-9-6-10-16-29/h3-25H,1-2H2
InChIKeyWEVHOLSQBASVMB-UHFFFAOYSA-N
MW589.70 g/mol
LogP9.91
Rot. Bonds7

About 4-[3-[5-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile

4-[3-[5-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile (PubChem CID 153355009) has the molecular formula C41H27N5 and a molecular weight of 589.70 g/mol. Its IUPAC name is 4-[3-[5-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[5-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile
PubChem CID153355009
Molecular FormulaC41H27N5
Molecular Weight589.70 g/mol
Exact Mass589.23
IUPAC Name4-[3-[5-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile
SMILESC=Cc1nc(-c2ccc(C#N)cc2)c(-c2cccc3c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cccc23)nc1C=C
InChIInChI=1S/C41H27N5/c1-3-35-36(4-2)44-40(39(43-35)30-23-21-27(26-42)22-24-30)33-19-11-18-32-31(33)17-12-20-34(32)41-45-37(28-13-7-5-8-14-28)25-38(46-41)29-15-9-6-10-16-29/h3-25H,1-2H2
InChIKeyWEVHOLSQBASVMB-UHFFFAOYSA-N
XLogP9.91
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 122448003
4-[5,6-bis(ethenyl)-3-[4-[4-phenyl-6-(4-phenylphenyl)-2-pyridinyl]phenyl]pyrazin-2-yl]benzonitrile
CID 153354944
3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]phenyl]benzonitrile
CID 153354898
5-[3-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]quinoxalin-2-yl]naphthalene-1-carbonitrile
CID 147840733
2-[2-[5-[4-(2-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 122448036
4-[4-[5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 146653688
4-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]quinoxalin-2-yl]phenyl]benzonitrile
CID 153355034
4-(4-phenylquinolin-2-yl)benzonitrile;hydrochloride
CID 45354718
4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]quinoxalin-2-yl]benzonitrile
CID 152941236
4-[3-[2-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-4-yl]quinoxalin-2-yl]benzonitrile
CID 152975014
2-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile
CID 161310486
4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile
CID 138750094

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile?
The IUPAC name of 4-[3-[5-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile (CID 153355009) is 4-[3-[5-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-[5-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile?
The canonical SMILES for 4-[3-[5-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile is C=Cc1nc(-c2ccc(C#N)cc2)c(-c2cccc3c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cccc23)nc1C=C.
What is the InChIKey of 4-[3-[5-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile?
The InChIKey is WEVHOLSQBASVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N5/c1-3-35-36(4-2)44-40(39(43-35)30-23-21-27(26-42)22-24-30)33-19-11-18-32-31(33)17-12-20-34(32)41-45-37(28-13-7-5-8-14-28)25-38(46-41)29-15-9-6-10-16-29/h3-25H,1-2H2.
What are the key properties of 4-[3-[5-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile?
4-[3-[5-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile has a molecular weight of 589.70 g/mol, XLogP of 9.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 153355009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).