2-[5-(4a,9b-dihydrodibenzofuran-1-yl)naphthalen-1-yl]-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine

C53H33N3O — CID 167182202

About 2-[5-(4a,9b-dihydrodibenzofuran-1-yl)naphthalen-1-yl]-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine

2-[5-(4a,9b-dihydrodibenzofuran-1-yl)naphthalen-1-yl]-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine (PubChem CID 167182202) has the molecular formula C53H33N3O and a molecular weight of 727.87 g/mol. Its IUPAC name is 2-[5-(4a,9b-dihydrodibenzofuran-1-yl)naphthalen-1-yl]-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[5-(4a,9b-dihydrodibenzofuran-1-yl)naphthalen-1-yl]-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine
• PubChem CID: 167182202
• Molecular Formula: C53H33N3O
• Molecular Weight: 727.87 g/mol
• Exact Mass: 727.26
• IUPAC Name: 2-[5-(4a,9b-dihydrodibenzofuran-1-yl)naphthalen-1-yl]-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine
• SMILES: C1=CC2Oc3ccccc3C2C(c2cccc3c(-c4nc(-c5ccc6ccc7ccccc7c6c5)nc(-c5cc6ccccc6c6ccccc56)n4)cccc23)=C1
• InChI: InChI=1S/C53H33N3O/c1-3-14-36-32(12-1)26-27-33-28-29-35(31-46(33)36)51-54-52(56-53(55-51)47-30-34-13-2-4-15-37(34)38-16-5-6-17-42(38)47)44-23-10-19-39-40(20-9-21-41(39)44)43-22-11-25-49-50(43)45-18-7-8-24-48(45)57-49/h1-31,49-50H
• InChIKey: JIGOQQWNDZYBFJ-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.87
LogP ≤ 5	13.14
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 2-[5-(4a,9b-dihydrodibenzofuran-1-yl)naphthalen-1-yl]-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine?

The IUPAC name of 2-[5-(4a,9b-dihydrodibenzofuran-1-yl)naphthalen-1-yl]-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine (CID 167182202) is 2-[5-(4a,9b-dihydrodibenzofuran-1-yl)naphthalen-1-yl]-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine.

What is the SMILES notation for 2-[5-(4a,9b-dihydrodibenzofuran-1-yl)naphthalen-1-yl]-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine?

The canonical SMILES for 2-[5-(4a,9b-dihydrodibenzofuran-1-yl)naphthalen-1-yl]-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine is C1=CC2Oc3ccccc3C2C(c2cccc3c(-c4nc(-c5ccc6ccc7ccccc7c6c5)nc(-c5cc6ccccc6c6ccccc56)n4)cccc23)=C1.

What is the InChIKey of 2-[5-(4a,9b-dihydrodibenzofuran-1-yl)naphthalen-1-yl]-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine?

The InChIKey is JIGOQQWNDZYBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3O/c1-3-14-36-32(12-1)26-27-33-28-29-35(31-46(33)36)51-54-52(56-53(55-51)47-30-34-13-2-4-15-37(34)38-16-5-6-17-42(38)47)44-23-10-19-39-40(20-9-21-41(39)44)43-22-11-25-49-50(43)45-18-7-8-24-48(45)57-49/h1-31,49-50H.

What are the key properties of 2-[5-(4a,9b-dihydrodibenzofuran-1-yl)naphthalen-1-yl]-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine?

2-[5-(4a,9b-dihydrodibenzofuran-1-yl)naphthalen-1-yl]-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine has a molecular weight of 727.87 g/mol, XLogP of 13.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4a,9b-dihydrodibenzofuran-1-yl)naphthalen-1-yl]-4-phenanthren-3-yl-6-phenanthren-9-yl-1,3,5-triazine is sourced from PubChem (CID 167182202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).