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

C43H29N5 — CID 153354898

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

3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]phenyl]benzonitrile (PubChem CID 153354898) has the molecular formula C43H29N5 and a molecular weight of 615.74 g/mol. Its IUPAC name is 3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]phenyl]benzonitrile
• PubChem CID: 153354898
• Molecular Formula: C43H29N5
• Molecular Weight: 615.74 g/mol
• Exact Mass: 615.24
• IUPAC Name: 3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]phenyl]benzonitrile
• SMILES: C=Cc1nc(-c2ccc(-c3cccc(C#N)c3)cc2)c(-c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)nc1C=C
• InChI: InChI=1S/C43H29N5/c1-3-37-38(4-2)46-42(41(45-37)33-23-21-30(22-24-33)34-18-11-13-29(25-34)28-44)35-19-12-20-36(26-35)43-47-39(31-14-7-5-8-15-31)27-40(48-43)32-16-9-6-10-17-32/h3-27H,1-2H2
• InChIKey: KEUARRZJOUOJQI-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 75.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.74
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]phenyl]benzonitrile (CID 153354898) is 3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]phenyl]benzonitrile.

What is the SMILES notation for 3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]phenyl]benzonitrile?

The canonical SMILES for 3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]phenyl]benzonitrile is C=Cc1nc(-c2ccc(-c3cccc(C#N)c3)cc2)c(-c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)nc1C=C.

What is the InChIKey of 3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]phenyl]benzonitrile?

The InChIKey is KEUARRZJOUOJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N5/c1-3-37-38(4-2)46-42(41(45-37)33-23-21-30(22-24-33)34-18-11-13-29(25-34)28-44)35-19-12-20-36(26-35)43-47-39(31-14-7-5-8-15-31)27-40(48-43)32-16-9-6-10-17-32/h3-27H,1-2H2.

What are the key properties of 3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]phenyl]benzonitrile?

3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]phenyl]benzonitrile has a molecular weight of 615.74 g/mol, XLogP of 10.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5,6-bis(ethenyl)pyrazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 153354898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).