4-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-butylbenzonitrile

C31H31N3 — CID 140792673

IUPAC4-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-butylbenzonitrile
SMILESCCCCc1cc(C#N)ccc1-c1cnc(-c2cc(C)cc(C)c2)c(-c2cc(C)cc(C)c2)n1
InChIInChI=1S/C31H31N3/c1-6-7-8-25-17-24(18-32)9-10-28(25)29-19-33-30(26-13-20(2)11-21(3)14-26)31(34-29)27-15-22(4)12-23(5)16-27/h9-17,19H,6-8H2,1-5H3
InChIKeyMVVPZCMZWMHVKA-UHFFFAOYSA-N
MW445.61 g/mol
LogP7.93
Rot. Bonds6

About 4-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-butylbenzonitrile

4-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-butylbenzonitrile (PubChem CID 140792673) has the molecular formula C31H31N3 and a molecular weight of 445.61 g/mol. Its IUPAC name is 4-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-butylbenzonitrile.

Molecular Properties

Compound Name4-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-butylbenzonitrile
PubChem CID140792673
Molecular FormulaC31H31N3
Molecular Weight445.61 g/mol
Exact Mass445.25
IUPAC Name4-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-butylbenzonitrile
SMILESCCCCc1cc(C#N)ccc1-c1cnc(-c2cc(C)cc(C)c2)c(-c2cc(C)cc(C)c2)n1
InChIInChI=1S/C31H31N3/c1-6-7-8-25-17-24(18-32)9-10-28(25)29-19-33-30(26-13-20(2)11-21(3)14-26)31(34-29)27-15-22(4)12-23(5)16-27/h9-17,19H,6-8H2,1-5H3
InChIKeyMVVPZCMZWMHVKA-UHFFFAOYSA-N
XLogP7.93
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-(3,5-dimethylphenyl)-6-methylpyrazin-2-yl]-4-methylbenzonitrile
CID 169286892
2-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-methylbenzonitrile
CID 129241512
4-[5-(3-tert-butyl-5-methylphenyl)-6-methoxypyrazin-2-yl]-3-methylbenzonitrile
CID 169286888
4-amino-3-butylbenzonitrile
CID 165437908
3-[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl]-2-methylbenzonitrile
CID 156902451
2,3-bis(3,5-dimethylphenyl)-5-(4-phenylphenyl)pyrazine
CID 118103502
4-[5-(3-tert-butyl-5-methylphenyl)-6-methylpyrazin-2-yl]benzonitrile
CID 169286897
3-(5,6-diphenylpyrazin-2-yl)benzonitrile
CID 66672885
6-[5-butyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]pyridine-3-carbonitrile
CID 153127953
3-butyl-4-nitrobenzonitrile
CID 121217279
4-hexylbenzene-1,3-dicarbonitrile
CID 54303199
6-[4-[2-(4-pentylphenyl)ethyl]phenyl]pyridine-3-carbonitrile
CID 19842065

Frequently Asked Questions

What is the IUPAC name of 4-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-butylbenzonitrile?
The IUPAC name of 4-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-butylbenzonitrile (CID 140792673) is 4-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-butylbenzonitrile.
What is the SMILES notation for 4-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-butylbenzonitrile?
The canonical SMILES for 4-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-butylbenzonitrile is CCCCc1cc(C#N)ccc1-c1cnc(-c2cc(C)cc(C)c2)c(-c2cc(C)cc(C)c2)n1.
What is the InChIKey of 4-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-butylbenzonitrile?
The InChIKey is MVVPZCMZWMHVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3/c1-6-7-8-25-17-24(18-32)9-10-28(25)29-19-33-30(26-13-20(2)11-21(3)14-26)31(34-29)27-15-22(4)12-23(5)16-27/h9-17,19H,6-8H2,1-5H3.
What are the key properties of 4-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-butylbenzonitrile?
4-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-butylbenzonitrile has a molecular weight of 445.61 g/mol, XLogP of 7.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-butylbenzonitrile is sourced from PubChem (CID 140792673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).