10-(4,6-diphenylpyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile

C36H19N5 — CID 164529101

About 10-(4,6-diphenylpyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile

10-(4,6-diphenylpyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile (PubChem CID 164529101) has the molecular formula C36H19N5 and a molecular weight of 521.58 g/mol. Its IUPAC name is 10-(4,6-diphenylpyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile.

Molecular Properties

• Compound Name: 10-(4,6-diphenylpyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile
• PubChem CID: 164529101
• Molecular Formula: C36H19N5
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.16
• IUPAC Name: 10-(4,6-diphenylpyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile
• SMILES: N#Cc1ccc2c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc4c5ccc(C#N)cc5n(c2c1)c34
• InChI: InChI=1S/C36H19N5/c37-20-22-11-13-27-29-17-26(18-30-28-14-12-23(21-38)16-34(28)41(35(29)30)33(27)15-22)36-39-31(24-7-3-1-4-8-24)19-32(40-36)25-9-5-2-6-10-25/h1-19H
• InChIKey: GWPYKPUKDSDMRE-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 77.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 10-(4,6-diphenylpyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile?

The IUPAC name of 10-(4,6-diphenylpyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile (CID 164529101) is 10-(4,6-diphenylpyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile.

What is the SMILES notation for 10-(4,6-diphenylpyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile?

The canonical SMILES for 10-(4,6-diphenylpyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile is N#Cc1ccc2c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc4c5ccc(C#N)cc5n(c2c1)c34.

What is the InChIKey of 10-(4,6-diphenylpyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile?

The InChIKey is GWPYKPUKDSDMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N5/c37-20-22-11-13-27-29-17-26(18-30-28-14-12-23(21-38)16-34(28)41(35(29)30)33(27)15-22)36-39-31(24-7-3-1-4-8-24)19-32(40-36)25-9-5-2-6-10-25/h1-19H.

What are the key properties of 10-(4,6-diphenylpyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile?

10-(4,6-diphenylpyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile has a molecular weight of 521.58 g/mol, XLogP of 8.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4,6-diphenylpyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile is sourced from PubChem (CID 164529101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).