3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile;(3Z,5Z)-hepta-1,3,5-triene;2-methylpropanenitrile

C54H46N6 — CID 153354933

IUPAC3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile;(3Z,5Z)-hepta-1,3,5-triene;2-methylpropanenitrile
SMILESC=C/C=C\C=C/C.C=Cc1nc(-c2cccc(C#N)c2)c(-c2cccc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)c2)nc1C=C.CC(C)C#N
InChIInChI=1S/C43H29N5.C7H10.C4H7N/c1-3-37-38(4-2)46-42(41(45-37)34-21-11-14-29(24-34)28-44)35-22-12-19-32(25-35)33-20-13-23-36(26-33)43-47-39(30-15-7-5-8-16-30)27-40(48-43)31-17-9-6-10-18-31;1-3-5-7-6-4-2;1-4(2)3-5/h3-27H,1-2H2;3-7H,1H2,2H3;4H,1-2H3/b;6-4-,7-5-;
InChIKeyQUFFCSHMNFTDNR-SBMQUTPRSA-N
MW779.00 g/mol
LogP13.90
Rot. Bonds10

About 3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile;(3Z,5Z)-hepta-1,3,5-triene;2-methylpropanenitrile

3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile;(3Z,5Z)-hepta-1,3,5-triene;2-methylpropanenitrile (PubChem CID 153354933) has the molecular formula C54H46N6 and a molecular weight of 779.00 g/mol. Its IUPAC name is 3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile;(3Z,5Z)-hepta-1,3,5-triene;2-methylpropanenitrile.

Molecular Properties

Compound Name3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile;(3Z,5Z)-hepta-1,3,5-triene;2-methylpropanenitrile
PubChem CID153354933
Molecular FormulaC54H46N6
Molecular Weight779.00 g/mol
Exact Mass778.38
IUPAC Name3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile;(3Z,5Z)-hepta-1,3,5-triene;2-methylpropanenitrile
SMILESC=C/C=C\C=C/C.C=Cc1nc(-c2cccc(C#N)c2)c(-c2cccc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)c2)nc1C=C.CC(C)C#N
InChIInChI=1S/C43H29N5.C7H10.C4H7N/c1-3-37-38(4-2)46-42(41(45-37)34-21-11-14-29(24-34)28-44)35-22-12-19-32(25-35)33-20-13-23-36(26-33)43-47-39(30-15-7-5-8-16-30)27-40(48-43)31-17-9-6-10-18-31;1-3-5-7-6-4-2;1-4(2)3-5/h3-27H,1-2H2;3-7H,1H2,2H3;4H,1-2H3/b;6-4-,7-5-;
InChIKeyQUFFCSHMNFTDNR-SBMQUTPRSA-N
XLogP13.90
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.00
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile;(3Z,5Z)-hepta-1,3,5-triene;2-methylpropanenitrile with MolForge

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Related Compounds

3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]phenyl]benzonitrile
CID 153354898
3-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoxalin-2-yl]phenyl]benzonitrile
CID 146914119
4-[5,6-bis(ethenyl)-3-[4-[4-phenyl-6-(4-phenylphenyl)-2-pyridinyl]phenyl]pyrazin-2-yl]benzonitrile
CID 153354944
3-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile
CID 153355113
4-[3-[5-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile
CID 153355009
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 176848065
3-[3-[4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile
CID 166995533
3-[4-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]phenyl]benzonitrile
CID 153354912
4-[4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 154614201
2,3,5-triphenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]pyrazine
CID 175619331
9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile
CID 162775748
3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774596

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile;(3Z,5Z)-hepta-1,3,5-triene;2-methylpropanenitrile?
The IUPAC name of 3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile;(3Z,5Z)-hepta-1,3,5-triene;2-methylpropanenitrile (CID 153354933) is 3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile;(3Z,5Z)-hepta-1,3,5-triene;2-methylpropanenitrile.
What is the SMILES notation for 3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile;(3Z,5Z)-hepta-1,3,5-triene;2-methylpropanenitrile?
The canonical SMILES for 3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile;(3Z,5Z)-hepta-1,3,5-triene;2-methylpropanenitrile is C=C/C=C\C=C/C.C=Cc1nc(-c2cccc(C#N)c2)c(-c2cccc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)c2)nc1C=C.CC(C)C#N.
What is the InChIKey of 3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile;(3Z,5Z)-hepta-1,3,5-triene;2-methylpropanenitrile?
The InChIKey is QUFFCSHMNFTDNR-SBMQUTPRSA-N. The full InChI is InChI=1S/C43H29N5.C7H10.C4H7N/c1-3-37-38(4-2)46-42(41(45-37)34-21-11-14-29(24-34)28-44)35-22-12-19-32(25-35)33-20-13-23-36(26-33)43-47-39(30-15-7-5-8-16-30)27-40(48-43)31-17-9-6-10-18-31;1-3-5-7-6-4-2;1-4(2)3-5/h3-27H,1-2H2;3-7H,1H2,2H3;4H,1-2H3/b;6-4-,7-5-;.
What are the key properties of 3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile;(3Z,5Z)-hepta-1,3,5-triene;2-methylpropanenitrile?
3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile;(3Z,5Z)-hepta-1,3,5-triene;2-methylpropanenitrile has a molecular weight of 779.00 g/mol, XLogP of 13.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]benzonitrile;(3Z,5Z)-hepta-1,3,5-triene;2-methylpropanenitrile is sourced from PubChem (CID 153354933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).