2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-phenanthren-2-yl-1,3,5-triazine

C45H29N3O — CID 167182994

About 2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-phenanthren-2-yl-1,3,5-triazine

2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-phenanthren-2-yl-1,3,5-triazine (PubChem CID 167182994) has the molecular formula C45H29N3O and a molecular weight of 627.75 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-phenanthren-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-phenanthren-2-yl-1,3,5-triazine
• PubChem CID: 167182994
• Molecular Formula: C45H29N3O
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.23
• IUPAC Name: 2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-phenanthren-2-yl-1,3,5-triazine
• SMILES: C1=CCCC(c2nc(-c3cc(-c4cccc5oc6ccccc6c45)c4ccccc4c3)nc(-c3ccc4c(ccc5ccccc54)c3)n2)=C1
• InChI: InChI=1S/C45H29N3O/c1-2-12-29(13-3-1)43-46-44(32-23-24-36-31(25-32)22-21-28-11-4-6-15-34(28)36)48-45(47-43)33-26-30-14-5-7-16-35(30)39(27-33)37-18-10-20-41-42(37)38-17-8-9-19-40(38)49-41/h1-2,4-12,14-27H,3,13H2
• InChIKey: OPRHIBFJSPQPIX-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	11.97
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-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-phenanthren-2-yl-1,3,5-triazine?

The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-phenanthren-2-yl-1,3,5-triazine (CID 167182994) is 2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-phenanthren-2-yl-1,3,5-triazine.

What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-phenanthren-2-yl-1,3,5-triazine?

The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-phenanthren-2-yl-1,3,5-triazine is C1=CCCC(c2nc(-c3cc(-c4cccc5oc6ccccc6c45)c4ccccc4c3)nc(-c3ccc4c(ccc5ccccc54)c3)n2)=C1.

What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-phenanthren-2-yl-1,3,5-triazine?

The InChIKey is OPRHIBFJSPQPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3O/c1-2-12-29(13-3-1)43-46-44(32-23-24-36-31(25-32)22-21-28-11-4-6-15-34(28)36)48-45(47-43)33-26-30-14-5-7-16-35(30)39(27-33)37-18-10-20-41-42(37)38-17-8-9-19-40(38)49-41/h1-2,4-12,14-27H,3,13H2.

What are the key properties of 2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-phenanthren-2-yl-1,3,5-triazine?

2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-phenanthren-2-yl-1,3,5-triazine has a molecular weight of 627.75 g/mol, XLogP of 11.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-phenanthren-2-yl-1,3,5-triazine is sourced from PubChem (CID 167182994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).