3-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,20-diphenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-12-one

C44H28N6O — CID 164786365

About 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,20-diphenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-12-one

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,20-diphenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-12-one (PubChem CID 164786365) has the molecular formula C44H28N6O and a molecular weight of 656.75 g/mol. Its IUPAC name is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,20-diphenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-12-one.

Molecular Properties

• Compound Name: 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,20-diphenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-12-one
• PubChem CID: 164786365
• Molecular Formula: C44H28N6O
• Molecular Weight: 656.75 g/mol
• Exact Mass: 656.23
• IUPAC Name: 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,20-diphenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-12-one
• SMILES: O=c1c2c3ccccc3n(-c3ccccc3)c2c2c(c3ccccc3n2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)n1-c1ccccc1
• InChI: InChI=1S/C44H28N6O/c51-43-37-33-25-13-15-27-35(33)48(31-21-9-3-10-22-31)39(37)40-38(49(43)32-23-11-4-12-24-32)34-26-14-16-28-36(34)50(40)44-46-41(29-17-5-1-6-18-29)45-42(47-44)30-19-7-2-8-20-30/h1-28H
• InChIKey: FVYHSAJDZGZWGF-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 70.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.75
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,20-diphenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-12-one?

The IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,20-diphenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-12-one (CID 164786365) is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,20-diphenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-12-one.

What is the SMILES notation for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,20-diphenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-12-one?

The canonical SMILES for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,20-diphenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-12-one is O=c1c2c3ccccc3n(-c3ccccc3)c2c2c(c3ccccc3n2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)n1-c1ccccc1.

What is the InChIKey of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,20-diphenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-12-one?

The InChIKey is FVYHSAJDZGZWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N6O/c51-43-37-33-25-13-15-27-35(33)48(31-21-9-3-10-22-31)39(37)40-38(49(43)32-23-11-4-12-24-32)34-26-14-16-28-36(34)50(40)44-46-41(29-17-5-1-6-18-29)45-42(47-44)30-19-7-2-8-20-30/h1-28H.

What are the key properties of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,20-diphenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-12-one?

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,20-diphenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-12-one has a molecular weight of 656.75 g/mol, XLogP of 9.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,20-diphenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-12-one is sourced from PubChem (CID 164786365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).