2-cyclohexa-1,3-dien-5-yn-1-yl-4-phenyl-6-(3-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylphenyl)-1,3,5-triazine

C52H29N3O — CID 123402236

About 2-cyclohexa-1,3-dien-5-yn-1-yl-4-phenyl-6-(3-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylphenyl)-1,3,5-triazine

2-cyclohexa-1,3-dien-5-yn-1-yl-4-phenyl-6-(3-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylphenyl)-1,3,5-triazine (PubChem CID 123402236) has the molecular formula C52H29N3O and a molecular weight of 711.82 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-5-yn-1-yl-4-phenyl-6-(3-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-cyclohexa-1,3-dien-5-yn-1-yl-4-phenyl-6-(3-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylphenyl)-1,3,5-triazine
• PubChem CID: 123402236
• Molecular Formula: C52H29N3O
• Molecular Weight: 711.82 g/mol
• Exact Mass: 711.23
• IUPAC Name: 2-cyclohexa-1,3-dien-5-yn-1-yl-4-phenyl-6-(3-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylphenyl)-1,3,5-triazine
• SMILES: c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4C4(c6ccccc6-5)c5ccccc5-c5c4ccc4c5oc5ccccc54)c3)n2)c#1
• InChI: InChI=1S/C52H29N3O/c1-3-15-32(16-4-1)49-53-50(33-17-5-2-6-18-33)55-51(54-49)35-20-13-19-34(31-35)36-24-14-25-39-37-21-7-10-26-42(37)52(47(36)39)43-27-11-8-23-41(43)46-44(52)30-29-40-38-22-9-12-28-45(38)56-48(40)46/h1-5,7-17,19-31H
• InChIKey: SZNCMAIPLPSBKG-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.82
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-5-yn-1-yl-4-phenyl-6-(3-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylphenyl)-1,3,5-triazine?

The IUPAC name of 2-cyclohexa-1,3-dien-5-yn-1-yl-4-phenyl-6-(3-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylphenyl)-1,3,5-triazine (CID 123402236) is 2-cyclohexa-1,3-dien-5-yn-1-yl-4-phenyl-6-(3-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-cyclohexa-1,3-dien-5-yn-1-yl-4-phenyl-6-(3-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-cyclohexa-1,3-dien-5-yn-1-yl-4-phenyl-6-(3-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylphenyl)-1,3,5-triazine is c1cccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4C4(c6ccccc6-5)c5ccccc5-c5c4ccc4c5oc5ccccc54)c3)n2)c#1.

What is the InChIKey of 2-cyclohexa-1,3-dien-5-yn-1-yl-4-phenyl-6-(3-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylphenyl)-1,3,5-triazine?

The InChIKey is SZNCMAIPLPSBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29N3O/c1-3-15-32(16-4-1)49-53-50(33-17-5-2-6-18-33)55-51(54-49)35-20-13-19-34(31-35)36-24-14-25-39-37-21-7-10-26-42(37)52(47(36)39)43-27-11-8-23-41(43)46-44(52)30-29-40-38-22-9-12-28-45(38)56-48(40)46/h1-5,7-17,19-31H.

What are the key properties of 2-cyclohexa-1,3-dien-5-yn-1-yl-4-phenyl-6-(3-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylphenyl)-1,3,5-triazine?

2-cyclohexa-1,3-dien-5-yn-1-yl-4-phenyl-6-(3-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylphenyl)-1,3,5-triazine has a molecular weight of 711.82 g/mol, XLogP of 12.38, 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-5-yn-1-yl-4-phenyl-6-(3-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 123402236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).