1-[5-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-2-pyridinyl]isoquinoline

C45H27N5 — CID 118372265

About 1-[5-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-2-pyridinyl]isoquinoline

1-[5-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-2-pyridinyl]isoquinoline (PubChem CID 118372265) has the molecular formula C45H27N5 and a molecular weight of 637.75 g/mol. Its IUPAC name is 1-[5-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-2-pyridinyl]isoquinoline.

Molecular Properties

• Compound Name: 1-[5-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-2-pyridinyl]isoquinoline
• PubChem CID: 118372265
• Molecular Formula: C45H27N5
• Molecular Weight: 637.75 g/mol
• Exact Mass: 637.23
• IUPAC Name: 1-[5-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-2-pyridinyl]isoquinoline
• SMILES: c1ccc2c(-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)nc(-c5cc6ccccc6c6ccccc56)n4)cn3)nccc2c1
• InChI: InChI=1S/C45H27N5/c1-6-16-34-28(11-1)23-24-46-42(34)41-22-21-31(27-47-41)43-48-44(39-25-29-12-2-4-14-32(29)35-17-7-9-19-37(35)39)50-45(49-43)40-26-30-13-3-5-15-33(30)36-18-8-10-20-38(36)40/h1-27H
• InChIKey: ZCVNNUKRRFSKJI-UHFFFAOYSA-N
• XLogP: 11.10
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.75
LogP ≤ 5	11.10
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 1-[5-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-2-pyridinyl]isoquinoline?

The IUPAC name of 1-[5-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-2-pyridinyl]isoquinoline (CID 118372265) is 1-[5-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-2-pyridinyl]isoquinoline.

What is the SMILES notation for 1-[5-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-2-pyridinyl]isoquinoline?

The canonical SMILES for 1-[5-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-2-pyridinyl]isoquinoline is c1ccc2c(-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)nc(-c5cc6ccccc6c6ccccc56)n4)cn3)nccc2c1.

What is the InChIKey of 1-[5-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-2-pyridinyl]isoquinoline?

The InChIKey is ZCVNNUKRRFSKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5/c1-6-16-34-28(11-1)23-24-46-42(34)41-22-21-31(27-47-41)43-48-44(39-25-29-12-2-4-14-32(29)35-17-7-9-19-37(35)39)50-45(49-43)40-26-30-13-3-5-15-33(30)36-18-8-10-20-38(36)40/h1-27H.

What are the key properties of 1-[5-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-2-pyridinyl]isoquinoline?

1-[5-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-2-pyridinyl]isoquinoline has a molecular weight of 637.75 g/mol, XLogP of 11.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]-2-pyridinyl]isoquinoline is sourced from PubChem (CID 118372265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).