10-[3-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenanthro[9,10-b]pyrazine

C44H27N5 — CID 169053721

About 10-[3-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenanthro[9,10-b]pyrazine

10-[3-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 169053721) has the molecular formula C44H27N5 and a molecular weight of 625.74 g/mol. Its IUPAC name is 10-[3-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 10-[3-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 169053721
• Molecular Formula: C44H27N5
• Molecular Weight: 625.74 g/mol
• Exact Mass: 625.23
• IUPAC Name: 10-[3-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)c4ccccc4c4nccnc54)c3)n3c(-c4ccccc4)c4ccccc4c3n2)cc1
• InChI: InChI=1S/C44H27N5/c1-3-12-28(13-4-1)41-36-20-9-10-21-37(36)44-48-42(29-14-5-2-6-15-29)47-43(49(41)44)32-17-11-16-30(26-32)31-22-23-35-38(27-31)33-18-7-8-19-34(33)39-40(35)46-25-24-45-39/h1-27H
• InChIKey: WPLXJAJZOVTUFT-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.74
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 10-[3-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenanthro[9,10-b]pyrazine (CID 169053721) is 10-[3-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 10-[3-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 10-[3-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)c4ccccc4c4nccnc54)c3)n3c(-c4ccccc4)c4ccccc4c3n2)cc1.

What is the InChIKey of 10-[3-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is WPLXJAJZOVTUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N5/c1-3-12-28(13-4-1)41-36-20-9-10-21-37(36)44-48-42(29-14-5-2-6-15-29)47-43(49(41)44)32-17-11-16-30(26-32)31-22-23-35-38(27-31)33-18-7-8-19-34(33)39-40(35)46-25-24-45-39/h1-27H.

What are the key properties of 10-[3-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenanthro[9,10-b]pyrazine?

10-[3-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 625.74 g/mol, XLogP of 10.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 169053721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).