2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene

C39H24N6 — CID 142370240

About 2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene

2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene (PubChem CID 142370240) has the molecular formula C39H24N6 and a molecular weight of 576.66 g/mol. Its IUPAC name is 2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene.

Molecular Properties

• Compound Name: 2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
• PubChem CID: 142370240
• Molecular Formula: C39H24N6
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.21
• IUPAC Name: 2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(N4c5ccccc5-c5nccc6c5c4nc4ccccc46)n3)cc2)cc1
• InChI: InChI=1S/C39H24N6/c1-3-11-25(12-4-1)26-19-21-28(22-20-26)37-42-36(27-13-5-2-6-14-27)43-39(44-37)45-33-18-10-8-16-31(33)35-34-30(23-24-40-35)29-15-7-9-17-32(29)41-38(34)45/h1-24H
• InChIKey: BZYFFRKEXVAZQB-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 67.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

The IUPAC name of 2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene (CID 142370240) is 2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene.

What is the SMILES notation for 2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

The canonical SMILES for 2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(N4c5ccccc5-c5nccc6c5c4nc4ccccc46)n3)cc2)cc1.

What is the InChIKey of 2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

The InChIKey is BZYFFRKEXVAZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N6/c1-3-11-25(12-4-1)26-19-21-28(22-20-26)37-42-36(27-13-5-2-6-14-27)43-39(44-37)45-33-18-10-8-16-31(33)35-34-30(23-24-40-35)29-15-7-9-17-32(29)41-38(34)45/h1-24H.

What are the key properties of 2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene has a molecular weight of 576.66 g/mol, XLogP of 9.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene is sourced from PubChem (CID 142370240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).