2-dibenzothiophen-3-yl-4-naphthalen-2-yl-6-(2-phenanthren-3-yldibenzofuran-1-yl)-1,3,5-triazine

C51H29N3OS — CID 166742322

About 2-dibenzothiophen-3-yl-4-naphthalen-2-yl-6-(2-phenanthren-3-yldibenzofuran-1-yl)-1,3,5-triazine

2-dibenzothiophen-3-yl-4-naphthalen-2-yl-6-(2-phenanthren-3-yldibenzofuran-1-yl)-1,3,5-triazine (PubChem CID 166742322) has the molecular formula C51H29N3OS and a molecular weight of 731.88 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-naphthalen-2-yl-6-(2-phenanthren-3-yldibenzofuran-1-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-3-yl-4-naphthalen-2-yl-6-(2-phenanthren-3-yldibenzofuran-1-yl)-1,3,5-triazine
• PubChem CID: 166742322
• Molecular Formula: C51H29N3OS
• Molecular Weight: 731.88 g/mol
• Exact Mass: 731.20
• IUPAC Name: 2-dibenzothiophen-3-yl-4-naphthalen-2-yl-6-(2-phenanthren-3-yldibenzofuran-1-yl)-1,3,5-triazine
• SMILES: c1ccc2cc(-c3nc(-c4ccc5c(c4)sc4ccccc45)nc(-c4c(-c5ccc6ccc7ccccc7c6c5)ccc5oc6ccccc6c45)n3)ccc2c1
• InChI: InChI=1S/C51H29N3OS/c1-2-11-33-27-35(22-17-30(33)9-1)49-52-50(36-23-24-40-39-13-6-8-16-45(39)56-46(40)29-36)54-51(53-49)48-38(25-26-44-47(48)41-14-5-7-15-43(41)55-44)34-21-20-32-19-18-31-10-3-4-12-37(31)42(32)28-34/h1-29H
• InChIKey: DFTKWFIRIFCYLJ-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.88
LogP ≤ 5	14.27
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 2-dibenzothiophen-3-yl-4-naphthalen-2-yl-6-(2-phenanthren-3-yldibenzofuran-1-yl)-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-3-yl-4-naphthalen-2-yl-6-(2-phenanthren-3-yldibenzofuran-1-yl)-1,3,5-triazine (CID 166742322) is 2-dibenzothiophen-3-yl-4-naphthalen-2-yl-6-(2-phenanthren-3-yldibenzofuran-1-yl)-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-3-yl-4-naphthalen-2-yl-6-(2-phenanthren-3-yldibenzofuran-1-yl)-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-3-yl-4-naphthalen-2-yl-6-(2-phenanthren-3-yldibenzofuran-1-yl)-1,3,5-triazine is c1ccc2cc(-c3nc(-c4ccc5c(c4)sc4ccccc45)nc(-c4c(-c5ccc6ccc7ccccc7c6c5)ccc5oc6ccccc6c45)n3)ccc2c1.

What is the InChIKey of 2-dibenzothiophen-3-yl-4-naphthalen-2-yl-6-(2-phenanthren-3-yldibenzofuran-1-yl)-1,3,5-triazine?

The InChIKey is DFTKWFIRIFCYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N3OS/c1-2-11-33-27-35(22-17-30(33)9-1)49-52-50(36-23-24-40-39-13-6-8-16-45(39)56-46(40)29-36)54-51(53-49)48-38(25-26-44-47(48)41-14-5-7-15-43(41)55-44)34-21-20-32-19-18-31-10-3-4-12-37(31)42(32)28-34/h1-29H.

What are the key properties of 2-dibenzothiophen-3-yl-4-naphthalen-2-yl-6-(2-phenanthren-3-yldibenzofuran-1-yl)-1,3,5-triazine?

2-dibenzothiophen-3-yl-4-naphthalen-2-yl-6-(2-phenanthren-3-yldibenzofuran-1-yl)-1,3,5-triazine has a molecular weight of 731.88 g/mol, XLogP of 14.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-3-yl-4-naphthalen-2-yl-6-(2-phenanthren-3-yldibenzofuran-1-yl)-1,3,5-triazine is sourced from PubChem (CID 166742322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).