2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine

C41H29N3 — CID 144979795

About 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine

2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine (PubChem CID 144979795) has the molecular formula C41H29N3 and a molecular weight of 563.70 g/mol. Its IUPAC name is 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
• PubChem CID: 144979795
• Molecular Formula: C41H29N3
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.24
• IUPAC Name: 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
• SMILES: C=C/C=C(\C=C/C)c1nc(-c2ccccc2)nc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)n1
• InChI: InChI=1S/C41H29N3/c1-3-14-27(15-4-2)38-42-39(28-16-6-5-7-17-28)44-40(43-38)29-24-25-33-32-20-10-13-23-36(32)41(37(33)26-29)34-21-11-8-18-30(34)31-19-9-12-22-35(31)41/h3-26H,1H2,2H3/b15-4-,27-14+
• InChIKey: QIDRRVCCULAGJY-FEKHHYPOSA-N
• XLogP: 9.69
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?

The IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine (CID 144979795) is 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine.

What is the SMILES notation for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?

The canonical SMILES for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine is C=C/C=C(\C=C/C)c1nc(-c2ccccc2)nc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)n1.

What is the InChIKey of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?

The InChIKey is QIDRRVCCULAGJY-FEKHHYPOSA-N. The full InChI is InChI=1S/C41H29N3/c1-3-14-27(15-4-2)38-42-39(28-16-6-5-7-17-28)44-40(43-38)29-24-25-33-32-20-10-13-23-36(32)41(37(33)26-29)34-21-11-8-18-30(34)31-19-9-12-22-35(31)41/h3-26H,1H2,2H3/b15-4-,27-14+.

What are the key properties of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?

2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine has a molecular weight of 563.70 g/mol, XLogP of 9.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine is sourced from PubChem (CID 144979795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).