2-[7-(4a,9b-dihydrodibenzofuran-1-yl)-1,2-dihydronaphthalen-2-yl]-4-cyclohexa-1,3-dien-1-yl-6-phenanthren-9-yl-1,3,5-triazine

C45H33N3O — CID 167007559

About 2-[7-(4a,9b-dihydrodibenzofuran-1-yl)-1,2-dihydronaphthalen-2-yl]-4-cyclohexa-1,3-dien-1-yl-6-phenanthren-9-yl-1,3,5-triazine

2-[7-(4a,9b-dihydrodibenzofuran-1-yl)-1,2-dihydronaphthalen-2-yl]-4-cyclohexa-1,3-dien-1-yl-6-phenanthren-9-yl-1,3,5-triazine (PubChem CID 167007559) has the molecular formula C45H33N3O and a molecular weight of 631.78 g/mol. Its IUPAC name is 2-[7-(4a,9b-dihydrodibenzofuran-1-yl)-1,2-dihydronaphthalen-2-yl]-4-cyclohexa-1,3-dien-1-yl-6-phenanthren-9-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[7-(4a,9b-dihydrodibenzofuran-1-yl)-1,2-dihydronaphthalen-2-yl]-4-cyclohexa-1,3-dien-1-yl-6-phenanthren-9-yl-1,3,5-triazine
• PubChem CID: 167007559
• Molecular Formula: C45H33N3O
• Molecular Weight: 631.78 g/mol
• Exact Mass: 631.26
• IUPAC Name: 2-[7-(4a,9b-dihydrodibenzofuran-1-yl)-1,2-dihydronaphthalen-2-yl]-4-cyclohexa-1,3-dien-1-yl-6-phenanthren-9-yl-1,3,5-triazine
• SMILES: C1=CCCC(c2nc(-c3cc4ccccc4c4ccccc34)nc(C3C=Cc4ccc(C5=CC=CC6Oc7ccccc7C56)cc4C3)n2)=C1
• InChI: InChI=1S/C45H33N3O/c1-2-11-29(12-3-1)43-46-44(48-45(47-43)39-27-30-13-4-5-14-34(30)36-15-6-7-16-37(36)39)32-24-22-28-21-23-31(25-33(28)26-32)35-18-10-20-41-42(35)38-17-8-9-19-40(38)49-41/h1-2,4-11,13-25,27,32,41-42H,3,12,26H2
• InChIKey: WUSRVSHTKXBIPN-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.78
LogP ≤ 5	10.43
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-[7-(4a,9b-dihydrodibenzofuran-1-yl)-1,2-dihydronaphthalen-2-yl]-4-cyclohexa-1,3-dien-1-yl-6-phenanthren-9-yl-1,3,5-triazine?

The IUPAC name of 2-[7-(4a,9b-dihydrodibenzofuran-1-yl)-1,2-dihydronaphthalen-2-yl]-4-cyclohexa-1,3-dien-1-yl-6-phenanthren-9-yl-1,3,5-triazine (CID 167007559) is 2-[7-(4a,9b-dihydrodibenzofuran-1-yl)-1,2-dihydronaphthalen-2-yl]-4-cyclohexa-1,3-dien-1-yl-6-phenanthren-9-yl-1,3,5-triazine.

What is the SMILES notation for 2-[7-(4a,9b-dihydrodibenzofuran-1-yl)-1,2-dihydronaphthalen-2-yl]-4-cyclohexa-1,3-dien-1-yl-6-phenanthren-9-yl-1,3,5-triazine?

The canonical SMILES for 2-[7-(4a,9b-dihydrodibenzofuran-1-yl)-1,2-dihydronaphthalen-2-yl]-4-cyclohexa-1,3-dien-1-yl-6-phenanthren-9-yl-1,3,5-triazine is C1=CCCC(c2nc(-c3cc4ccccc4c4ccccc34)nc(C3C=Cc4ccc(C5=CC=CC6Oc7ccccc7C56)cc4C3)n2)=C1.

What is the InChIKey of 2-[7-(4a,9b-dihydrodibenzofuran-1-yl)-1,2-dihydronaphthalen-2-yl]-4-cyclohexa-1,3-dien-1-yl-6-phenanthren-9-yl-1,3,5-triazine?

The InChIKey is WUSRVSHTKXBIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3O/c1-2-11-29(12-3-1)43-46-44(48-45(47-43)39-27-30-13-4-5-14-34(30)36-15-6-7-16-37(36)39)32-24-22-28-21-23-31(25-33(28)26-32)35-18-10-20-41-42(35)38-17-8-9-19-40(38)49-41/h1-2,4-11,13-25,27,32,41-42H,3,12,26H2.

What are the key properties of 2-[7-(4a,9b-dihydrodibenzofuran-1-yl)-1,2-dihydronaphthalen-2-yl]-4-cyclohexa-1,3-dien-1-yl-6-phenanthren-9-yl-1,3,5-triazine?

2-[7-(4a,9b-dihydrodibenzofuran-1-yl)-1,2-dihydronaphthalen-2-yl]-4-cyclohexa-1,3-dien-1-yl-6-phenanthren-9-yl-1,3,5-triazine has a molecular weight of 631.78 g/mol, XLogP of 10.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4a,9b-dihydrodibenzofuran-1-yl)-1,2-dihydronaphthalen-2-yl]-4-cyclohexa-1,3-dien-1-yl-6-phenanthren-9-yl-1,3,5-triazine is sourced from PubChem (CID 167007559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).