10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,20-diphenyl-10,13,20-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,14,16,18-octaene-12,21-dione

C51H32N6O2 — CID 170401429

About 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,20-diphenyl-10,13,20-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,14,16,18-octaene-12,21-dione

10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,20-diphenyl-10,13,20-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,14,16,18-octaene-12,21-dione (PubChem CID 170401429) has the molecular formula C51H32N6O2 and a molecular weight of 760.86 g/mol. Its IUPAC name is 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,20-diphenyl-10,13,20-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,14,16,18-octaene-12,21-dione.

Molecular Properties

• Compound Name: 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,20-diphenyl-10,13,20-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,14,16,18-octaene-12,21-dione
• PubChem CID: 170401429
• Molecular Formula: C51H32N6O2
• Molecular Weight: 760.86 g/mol
• Exact Mass: 760.26
• IUPAC Name: 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,20-diphenyl-10,13,20-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,14,16,18-octaene-12,21-dione
• SMILES: O=c1c2c(-c3ccccc3)c3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3c(=O)n2c2ccccc2n1-c1ccccc1
• InChI: InChI=1S/C51H32N6O2/c58-50-45-43(33-18-5-1-6-19-33)44-39-28-13-14-29-40(39)55(46(44)51(59)57(45)42-31-16-15-30-41(42)56(50)37-25-11-4-12-26-37)38-27-17-24-36(32-38)49-53-47(34-20-7-2-8-21-34)52-48(54-49)35-22-9-3-10-23-35/h1-32H
• InChIKey: SRBRGXRPJKQOAL-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 87.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.86
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,20-diphenyl-10,13,20-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,14,16,18-octaene-12,21-dione?

The IUPAC name of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,20-diphenyl-10,13,20-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,14,16,18-octaene-12,21-dione (CID 170401429) is 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,20-diphenyl-10,13,20-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,14,16,18-octaene-12,21-dione.

What is the SMILES notation for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,20-diphenyl-10,13,20-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,14,16,18-octaene-12,21-dione?

The canonical SMILES for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,20-diphenyl-10,13,20-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,14,16,18-octaene-12,21-dione is O=c1c2c(-c3ccccc3)c3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3c(=O)n2c2ccccc2n1-c1ccccc1.

What is the InChIKey of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,20-diphenyl-10,13,20-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,14,16,18-octaene-12,21-dione?

The InChIKey is SRBRGXRPJKQOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N6O2/c58-50-45-43(33-18-5-1-6-19-33)44-39-28-13-14-29-40(39)55(46(44)51(59)57(45)42-31-16-15-30-41(42)56(50)37-25-11-4-12-26-37)38-27-17-24-36(32-38)49-53-47(34-20-7-2-8-21-34)52-48(54-49)35-22-9-3-10-23-35/h1-32H.

What are the key properties of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,20-diphenyl-10,13,20-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,14,16,18-octaene-12,21-dione?

10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,20-diphenyl-10,13,20-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,14,16,18-octaene-12,21-dione has a molecular weight of 760.86 g/mol, XLogP of 10.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,20-diphenyl-10,13,20-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,14,16,18-octaene-12,21-dione is sourced from PubChem (CID 170401429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).