2,4-bis(9,9-diphenylfluoren-2-yl)-6-(9-hepta-3,5-dien-1-yn-3-yl-9-phenylfluoren-2-yl)-1,3,5-triazine

C79H53N3 — CID 123224128

About 2,4-bis(9,9-diphenylfluoren-2-yl)-6-(9-hepta-3,5-dien-1-yn-3-yl-9-phenylfluoren-2-yl)-1,3,5-triazine

2,4-bis(9,9-diphenylfluoren-2-yl)-6-(9-hepta-3,5-dien-1-yn-3-yl-9-phenylfluoren-2-yl)-1,3,5-triazine (PubChem CID 123224128) has the molecular formula C79H53N3 and a molecular weight of 1044.31 g/mol. Its IUPAC name is 2,4-bis(9,9-diphenylfluoren-2-yl)-6-(9-hepta-3,5-dien-1-yn-3-yl-9-phenylfluoren-2-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-bis(9,9-diphenylfluoren-2-yl)-6-(9-hepta-3,5-dien-1-yn-3-yl-9-phenylfluoren-2-yl)-1,3,5-triazine
• PubChem CID: 123224128
• Molecular Formula: C79H53N3
• Molecular Weight: 1044.31 g/mol
• Exact Mass: 1043.42
• IUPAC Name: 2,4-bis(9,9-diphenylfluoren-2-yl)-6-(9-hepta-3,5-dien-1-yn-3-yl-9-phenylfluoren-2-yl)-1,3,5-triazine
• SMILES: C#CC(=CC=CC)C1(c2ccccc2)c2ccccc2-c2ccc(-c3nc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)nc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)n3)cc21
• InChI: InChI=1S/C79H53N3/c1-3-5-27-56(4-2)77(57-28-11-6-12-29-57)68-41-24-21-38-62(68)65-47-44-53(50-71(65)77)74-80-75(54-45-48-66-63-39-22-25-42-69(63)78(72(66)51-54,58-30-13-7-14-31-58)59-32-15-8-16-33-59)82-76(81-74)55-46-49-67-64-40-23-26-43-70(64)79(73(67)52-55,60-34-17-9-18-35-60)61-36-19-10-20-37-61/h2-3,5-52H,1H3
• InChIKey: QMJAWQGAODYWNN-UHFFFAOYSA-N
• XLogP: 18.05
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1044.31
LogP ≤ 5	18.05
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 2,4-bis(9,9-diphenylfluoren-2-yl)-6-(9-hepta-3,5-dien-1-yn-3-yl-9-phenylfluoren-2-yl)-1,3,5-triazine?

The IUPAC name of 2,4-bis(9,9-diphenylfluoren-2-yl)-6-(9-hepta-3,5-dien-1-yn-3-yl-9-phenylfluoren-2-yl)-1,3,5-triazine (CID 123224128) is 2,4-bis(9,9-diphenylfluoren-2-yl)-6-(9-hepta-3,5-dien-1-yn-3-yl-9-phenylfluoren-2-yl)-1,3,5-triazine.

What is the SMILES notation for 2,4-bis(9,9-diphenylfluoren-2-yl)-6-(9-hepta-3,5-dien-1-yn-3-yl-9-phenylfluoren-2-yl)-1,3,5-triazine?

The canonical SMILES for 2,4-bis(9,9-diphenylfluoren-2-yl)-6-(9-hepta-3,5-dien-1-yn-3-yl-9-phenylfluoren-2-yl)-1,3,5-triazine is C#CC(=CC=CC)C1(c2ccccc2)c2ccccc2-c2ccc(-c3nc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)nc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)n3)cc21.

What is the InChIKey of 2,4-bis(9,9-diphenylfluoren-2-yl)-6-(9-hepta-3,5-dien-1-yn-3-yl-9-phenylfluoren-2-yl)-1,3,5-triazine?

The InChIKey is QMJAWQGAODYWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H53N3/c1-3-5-27-56(4-2)77(57-28-11-6-12-29-57)68-41-24-21-38-62(68)65-47-44-53(50-71(65)77)74-80-75(54-45-48-66-63-39-22-25-42-69(63)78(72(66)51-54,58-30-13-7-14-31-58)59-32-15-8-16-33-59)82-76(81-74)55-46-49-67-64-40-23-26-43-70(64)79(73(67)52-55,60-34-17-9-18-35-60)61-36-19-10-20-37-61/h2-3,5-52H,1H3.

What are the key properties of 2,4-bis(9,9-diphenylfluoren-2-yl)-6-(9-hepta-3,5-dien-1-yn-3-yl-9-phenylfluoren-2-yl)-1,3,5-triazine?

2,4-bis(9,9-diphenylfluoren-2-yl)-6-(9-hepta-3,5-dien-1-yn-3-yl-9-phenylfluoren-2-yl)-1,3,5-triazine has a molecular weight of 1044.31 g/mol, XLogP of 18.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(9,9-diphenylfluoren-2-yl)-6-(9-hepta-3,5-dien-1-yn-3-yl-9-phenylfluoren-2-yl)-1,3,5-triazine is sourced from PubChem (CID 123224128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).