4-[3-(4-cyanophenyl)-2-methyl-5,6-diphenyl-2H-imidazo[4,5-b]pyrazin-1-yl]benzonitrile

C32H22N6 — CID 21454789

IUPAC4-[3-(4-cyanophenyl)-2-methyl-5,6-diphenyl-2H-imidazo[4,5-b]pyrazin-1-yl]benzonitrile
SMILESCC1N(c2ccc(C#N)cc2)c2nc(-c3ccccc3)c(-c3ccccc3)nc2N1c1ccc(C#N)cc1
InChIInChI=1S/C32H22N6/c1-22-37(27-16-12-23(20-33)13-17-27)31-32(38(22)28-18-14-24(21-34)15-19-28)36-30(26-10-6-3-7-11-26)29(35-31)25-8-4-2-5-9-25/h2-19,22H,1H3
InChIKeyMYQUKDUDNNYMTN-UHFFFAOYSA-N
MW490.57 g/mol
LogP7.19
Rot. Bonds4

About 4-[3-(4-cyanophenyl)-2-methyl-5,6-diphenyl-2H-imidazo[4,5-b]pyrazin-1-yl]benzonitrile

4-[3-(4-cyanophenyl)-2-methyl-5,6-diphenyl-2H-imidazo[4,5-b]pyrazin-1-yl]benzonitrile (PubChem CID 21454789) has the molecular formula C32H22N6 and a molecular weight of 490.57 g/mol. Its IUPAC name is 4-[3-(4-cyanophenyl)-2-methyl-5,6-diphenyl-2H-imidazo[4,5-b]pyrazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-cyanophenyl)-2-methyl-5,6-diphenyl-2H-imidazo[4,5-b]pyrazin-1-yl]benzonitrile
PubChem CID21454789
Molecular FormulaC32H22N6
Molecular Weight490.57 g/mol
Exact Mass490.19
IUPAC Name4-[3-(4-cyanophenyl)-2-methyl-5,6-diphenyl-2H-imidazo[4,5-b]pyrazin-1-yl]benzonitrile
SMILESCC1N(c2ccc(C#N)cc2)c2nc(-c3ccccc3)c(-c3ccccc3)nc2N1c1ccc(C#N)cc1
InChIInChI=1S/C32H22N6/c1-22-37(27-16-12-23(20-33)13-17-27)31-32(38(22)28-18-14-24(21-34)15-19-28)36-30(26-10-6-3-7-11-26)29(35-31)25-8-4-2-5-9-25/h2-19,22H,1H3
InChIKeyMYQUKDUDNNYMTN-UHFFFAOYSA-N
XLogP7.19
TPSA79.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanophenyl)-2-methyl-5,6-diphenyl-2H-imidazo[4,5-b]pyrazin-1-yl]benzonitrile?
The IUPAC name of 4-[3-(4-cyanophenyl)-2-methyl-5,6-diphenyl-2H-imidazo[4,5-b]pyrazin-1-yl]benzonitrile (CID 21454789) is 4-[3-(4-cyanophenyl)-2-methyl-5,6-diphenyl-2H-imidazo[4,5-b]pyrazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(4-cyanophenyl)-2-methyl-5,6-diphenyl-2H-imidazo[4,5-b]pyrazin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(4-cyanophenyl)-2-methyl-5,6-diphenyl-2H-imidazo[4,5-b]pyrazin-1-yl]benzonitrile is CC1N(c2ccc(C#N)cc2)c2nc(-c3ccccc3)c(-c3ccccc3)nc2N1c1ccc(C#N)cc1.
What is the InChIKey of 4-[3-(4-cyanophenyl)-2-methyl-5,6-diphenyl-2H-imidazo[4,5-b]pyrazin-1-yl]benzonitrile?
The InChIKey is MYQUKDUDNNYMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N6/c1-22-37(27-16-12-23(20-33)13-17-27)31-32(38(22)28-18-14-24(21-34)15-19-28)36-30(26-10-6-3-7-11-26)29(35-31)25-8-4-2-5-9-25/h2-19,22H,1H3.
What are the key properties of 4-[3-(4-cyanophenyl)-2-methyl-5,6-diphenyl-2H-imidazo[4,5-b]pyrazin-1-yl]benzonitrile?
4-[3-(4-cyanophenyl)-2-methyl-5,6-diphenyl-2H-imidazo[4,5-b]pyrazin-1-yl]benzonitrile has a molecular weight of 490.57 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyanophenyl)-2-methyl-5,6-diphenyl-2H-imidazo[4,5-b]pyrazin-1-yl]benzonitrile is sourced from PubChem (CID 21454789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).