2-[2-(5-isocyano-9,9-diphenylfluoren-1-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine

C59H38N4 — CID 162775951

About 2-[2-(5-isocyano-9,9-diphenylfluoren-1-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine

2-[2-(5-isocyano-9,9-diphenylfluoren-1-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 162775951) has the molecular formula C59H38N4 and a molecular weight of 802.98 g/mol. Its IUPAC name is 2-[2-(5-isocyano-9,9-diphenylfluoren-1-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[2-(5-isocyano-9,9-diphenylfluoren-1-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 162775951
• Molecular Formula: C59H38N4
• Molecular Weight: 802.98 g/mol
• Exact Mass: 802.31
• IUPAC Name: 2-[2-(5-isocyano-9,9-diphenylfluoren-1-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
• SMILES: [C-]#[N+]c1cccc2c1-c1cccc(-c3ccccc3-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c1C2(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C59H38N4/c1-60-53-31-17-30-52-54(53)51-29-16-28-49(55(51)59(52,46-22-10-4-11-23-46)47-24-12-5-13-25-47)48-26-14-15-27-50(48)58-62-56(44-36-32-42(33-37-44)40-18-6-2-7-19-40)61-57(63-58)45-38-34-43(35-39-45)41-20-8-3-9-21-41/h2-39H
• InChIKey: QVAGCDOEHCTYAA-UHFFFAOYSA-N
• XLogP: 14.79
• TPSA: 43.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.98
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-isocyano-9,9-diphenylfluoren-1-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[2-(5-isocyano-9,9-diphenylfluoren-1-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 162775951) is 2-[2-(5-isocyano-9,9-diphenylfluoren-1-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[2-(5-isocyano-9,9-diphenylfluoren-1-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[2-(5-isocyano-9,9-diphenylfluoren-1-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is [C-]#[N+]c1cccc2c1-c1cccc(-c3ccccc3-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c1C2(c1ccccc1)c1ccccc1.

What is the InChIKey of 2-[2-(5-isocyano-9,9-diphenylfluoren-1-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is QVAGCDOEHCTYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N4/c1-60-53-31-17-30-52-54(53)51-29-16-28-49(55(51)59(52,46-22-10-4-11-23-46)47-24-12-5-13-25-47)48-26-14-15-27-50(48)58-62-56(44-36-32-42(33-37-44)40-18-6-2-7-19-40)61-57(63-58)45-38-34-43(35-39-45)41-20-8-3-9-21-41/h2-39H.

What are the key properties of 2-[2-(5-isocyano-9,9-diphenylfluoren-1-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?

2-[2-(5-isocyano-9,9-diphenylfluoren-1-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 802.98 g/mol, XLogP of 14.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-isocyano-9,9-diphenylfluoren-1-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 162775951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).