5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-15-carbonitrile

C36H22N4O — CID 163475714

About 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-15-carbonitrile

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-15-carbonitrile (PubChem CID 163475714) has the molecular formula C36H22N4O and a molecular weight of 526.60 g/mol. Its IUPAC name is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-15-carbonitrile.

Molecular Properties

• Compound Name: 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-15-carbonitrile
• PubChem CID: 163475714
• Molecular Formula: C36H22N4O
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.18
• IUPAC Name: 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-15-carbonitrile
• SMILES: CC12c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3-c3cccc(c31)Oc1c(C#N)cccc12
• InChI: InChI=1S/C36H22N4O/c1-36-28-19-18-24(35-39-33(22-10-4-2-5-11-22)38-34(40-35)23-12-6-3-7-13-23)20-27(28)26-15-9-17-30(31(26)36)41-32-25(21-37)14-8-16-29(32)36/h2-20H,1H3
• InChIKey: CAFILNGLZUDGFA-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 71.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-15-carbonitrile?

The IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-15-carbonitrile (CID 163475714) is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-15-carbonitrile.

What is the SMILES notation for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-15-carbonitrile?

The canonical SMILES for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-15-carbonitrile is CC12c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3-c3cccc(c31)Oc1c(C#N)cccc12.

What is the InChIKey of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-15-carbonitrile?

The InChIKey is CAFILNGLZUDGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4O/c1-36-28-19-18-24(35-39-33(22-10-4-2-5-11-22)38-34(40-35)23-12-6-3-7-13-23)20-27(28)26-15-9-17-30(31(26)36)41-32-25(21-37)14-8-16-29(32)36/h2-20H,1H3.

What are the key properties of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-15-carbonitrile?

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-15-carbonitrile has a molecular weight of 526.60 g/mol, XLogP of 8.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methyl-13-oxapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-15-carbonitrile is sourced from PubChem (CID 163475714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).