2-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine

C48H35N3O — CID 134237873

About 2-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine

2-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 134237873) has the molecular formula C48H35N3O and a molecular weight of 669.83 g/mol. Its IUPAC name is 2-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 134237873
• Molecular Formula: C48H35N3O
• Molecular Weight: 669.83 g/mol
• Exact Mass: 669.28
• IUPAC Name: 2-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: C=C/C=C(\C=C)c1cccc(-c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3ccc4c(c3)oc3c5c(ccc34)-c3ccccc3C5(C)C)n2)c1
• InChI: InChI=1S/C48H35N3O/c1-5-14-30(6-2)32-17-12-19-34(27-32)45-49-46(35-20-13-18-33(28-35)31-15-8-7-9-16-31)51-47(50-45)36-23-24-38-40-26-25-39-37-21-10-11-22-41(37)48(3,4)43(39)44(40)52-42(38)29-36/h5-29H,1-2H2,3-4H3/b30-14+
• InChIKey: FOUHJVQIAOZPDM-AMVVHIIESA-N
• XLogP: 12.50
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.83
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine (CID 134237873) is 2-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine is C=C/C=C(\C=C)c1cccc(-c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3ccc4c(c3)oc3c5c(ccc34)-c3ccccc3C5(C)C)n2)c1.

What is the InChIKey of 2-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine?

The InChIKey is FOUHJVQIAOZPDM-AMVVHIIESA-N. The full InChI is InChI=1S/C48H35N3O/c1-5-14-30(6-2)32-17-12-19-34(27-32)45-49-46(35-20-13-18-33(28-35)31-15-8-7-9-16-31)51-47(50-45)36-23-24-38-40-26-25-39-37-21-10-11-22-41(37)48(3,4)43(39)44(40)52-42(38)29-36/h5-29H,1-2H2,3-4H3/b30-14+.

What are the key properties of 2-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine?

2-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 669.83 g/mol, XLogP of 12.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 134237873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).