2-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-1,3,5-triazine

C49H37N3 — CID 126496247

About 2-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-1,3,5-triazine

2-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-1,3,5-triazine (PubChem CID 126496247) has the molecular formula C49H37N3 and a molecular weight of 667.86 g/mol. Its IUPAC name is 2-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-1,3,5-triazine
• PubChem CID: 126496247
• Molecular Formula: C49H37N3
• Molecular Weight: 667.86 g/mol
• Exact Mass: 667.30
• IUPAC Name: 2-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-1,3,5-triazine
• SMILES: C#C/C=C\C(=C/C)c1nc(-c2ccccc2)nc(-c2cc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c2)n1
• InChI: InChI=1S/C49H37N3/c1-5-7-16-33(6-2)46-50-47(37-19-12-9-13-20-37)52-48(51-46)41-30-39(36-25-23-35(24-26-36)34-17-10-8-11-18-34)29-40(31-41)38-27-28-43-42-21-14-15-22-44(42)49(3,4)45(43)32-38/h1,6-32H,2-4H3/b16-7-,33-6+
• InChIKey: ZDBAIDLQAAETGU-ZVJDRMJKSA-N
• XLogP: 12.11
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.86
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-1,3,5-triazine (CID 126496247) is 2-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-1,3,5-triazine is C#C/C=C\C(=C/C)c1nc(-c2ccccc2)nc(-c2cc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c2)n1.

What is the InChIKey of 2-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-1,3,5-triazine?

The InChIKey is ZDBAIDLQAAETGU-ZVJDRMJKSA-N. The full InChI is InChI=1S/C49H37N3/c1-5-7-16-33(6-2)46-50-47(37-19-12-9-13-20-37)52-48(51-46)41-30-39(36-25-23-35(24-26-36)34-17-10-8-11-18-34)29-40(31-41)38-27-28-43-42-21-14-15-22-44(42)49(3,4)45(43)32-38/h1,6-32H,2-4H3/b16-7-,33-6+.

What are the key properties of 2-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-1,3,5-triazine?

2-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 667.86 g/mol, XLogP of 12.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]-4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 126496247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).