10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15,21-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one

C33H20N6O — CID 171448038

About 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15,21-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one

10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15,21-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one (PubChem CID 171448038) has the molecular formula C33H20N6O and a molecular weight of 516.56 g/mol. Its IUPAC name is 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15,21-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one.

Molecular Properties

• Compound Name: 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15,21-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one
• PubChem CID: 171448038
• Molecular Formula: C33H20N6O
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.17
• IUPAC Name: 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15,21-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one
• SMILES: O=c1nc2ccccn2c2cc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3cc12
• InChI: InChI=1S/C33H20N6O/c40-32-25-20-28-24(19-27(25)38-18-10-9-17-29(38)34-32)23-15-7-8-16-26(23)39(28)33-36-30(21-11-3-1-4-12-21)35-31(37-33)22-13-5-2-6-14-22/h1-20H
• InChIKey: SLTIGDSXAZQWSY-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 77.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15,21-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one?

The IUPAC name of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15,21-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one (CID 171448038) is 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15,21-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one.

What is the SMILES notation for 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15,21-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one?

The canonical SMILES for 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15,21-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one is O=c1nc2ccccn2c2cc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3cc12.

What is the InChIKey of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15,21-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one?

The InChIKey is SLTIGDSXAZQWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N6O/c40-32-25-20-28-24(19-27(25)38-18-10-9-17-29(38)34-32)23-15-7-8-16-26(23)39(28)33-36-30(21-11-3-1-4-12-21)35-31(37-33)22-13-5-2-6-14-22/h1-20H.

What are the key properties of 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15,21-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one?

10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15,21-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one has a molecular weight of 516.56 g/mol, XLogP of 6.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15,21-triazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-one is sourced from PubChem (CID 171448038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).