2-(9-dibenzothiophen-3-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-2-yl-1,3,5-triazine

C51H29N3OS — CID 170362704

About 2-(9-dibenzothiophen-3-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-2-yl-1,3,5-triazine

2-(9-dibenzothiophen-3-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-2-yl-1,3,5-triazine (PubChem CID 170362704) has the molecular formula C51H29N3OS and a molecular weight of 731.88 g/mol. Its IUPAC name is 2-(9-dibenzothiophen-3-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9-dibenzothiophen-3-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-2-yl-1,3,5-triazine
• PubChem CID: 170362704
• Molecular Formula: C51H29N3OS
• Molecular Weight: 731.88 g/mol
• Exact Mass: 731.20
• IUPAC Name: 2-(9-dibenzothiophen-3-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-2-yl-1,3,5-triazine
• SMILES: c1ccc2cc(-c3nc(-c4ccc5c(ccc6ccccc65)c4)nc(-c4cccc5oc6cccc(-c7ccc8c(c7)sc7ccccc78)c6c45)n3)ccc2c1
• InChI: InChI=1S/C51H29N3OS/c1-2-11-32-27-35(22-19-30(32)9-1)49-52-50(36-24-25-38-33(28-36)21-20-31-10-3-4-12-37(31)38)54-51(53-49)42-15-8-17-44-48(42)47-39(14-7-16-43(47)55-44)34-23-26-41-40-13-5-6-18-45(40)56-46(41)29-34/h1-29H
• InChIKey: ZUXZUNSXXYXGDE-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-(9-dibenzothiophen-3-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-2-yl-1,3,5-triazine?

The IUPAC name of 2-(9-dibenzothiophen-3-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-2-yl-1,3,5-triazine (CID 170362704) is 2-(9-dibenzothiophen-3-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-2-yl-1,3,5-triazine.

What is the SMILES notation for 2-(9-dibenzothiophen-3-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-2-yl-1,3,5-triazine?

The canonical SMILES for 2-(9-dibenzothiophen-3-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-2-yl-1,3,5-triazine is c1ccc2cc(-c3nc(-c4ccc5c(ccc6ccccc65)c4)nc(-c4cccc5oc6cccc(-c7ccc8c(c7)sc7ccccc78)c6c45)n3)ccc2c1.

What is the InChIKey of 2-(9-dibenzothiophen-3-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-2-yl-1,3,5-triazine?

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

What are the key properties of 2-(9-dibenzothiophen-3-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-2-yl-1,3,5-triazine?

2-(9-dibenzothiophen-3-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-2-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-(9-dibenzothiophen-3-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-2-yl-1,3,5-triazine is sourced from PubChem (CID 170362704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).