25-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene

C39H24N4 — CID 134235603

About 25-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene

25-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene (PubChem CID 134235603) has the molecular formula C39H24N4 and a molecular weight of 548.65 g/mol. Its IUPAC name is 25-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene.

Molecular Properties

• Compound Name: 25-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene
• PubChem CID: 134235603
• Molecular Formula: C39H24N4
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.20
• IUPAC Name: 25-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5ccccc5cc4c4c5ccccc5c5ccccc5c43)n2)cc1
• InChI: InChI=1S/C39H24N4/c1-3-13-25(14-4-1)37-40-38(26-15-5-2-6-16-26)42-39(41-37)43-34-24-28-18-8-7-17-27(28)23-33(34)35-31-21-11-9-19-29(31)30-20-10-12-22-32(30)36(35)43/h1-24H
• InChIKey: DNOLDTYUXHKFGJ-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene?

The IUPAC name of 25-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene (CID 134235603) is 25-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene.

What is the SMILES notation for 25-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene?

The canonical SMILES for 25-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5ccccc5cc4c4c5ccccc5c5ccccc5c43)n2)cc1.

What is the InChIKey of 25-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene?

The InChIKey is DNOLDTYUXHKFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N4/c1-3-13-25(14-4-1)37-40-38(26-15-5-2-6-16-26)42-39(41-37)43-34-24-28-18-8-7-17-27(28)23-33(34)35-31-21-11-9-19-29(31)30-20-10-12-22-32(30)36(35)43/h1-24H.

What are the key properties of 25-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene?

25-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene has a molecular weight of 548.65 g/mol, XLogP of 9.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene is sourced from PubChem (CID 134235603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).