4-[3-[3-(7-isocyano-9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2,6-bis(4-phenylphenyl)pyrimidine

C66H43N3 — CID 162776284

About 4-[3-[3-(7-isocyano-9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2,6-bis(4-phenylphenyl)pyrimidine

4-[3-[3-(7-isocyano-9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2,6-bis(4-phenylphenyl)pyrimidine (PubChem CID 162776284) has the molecular formula C66H43N3 and a molecular weight of 878.09 g/mol. Its IUPAC name is 4-[3-[3-(7-isocyano-9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2,6-bis(4-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[3-[3-(7-isocyano-9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2,6-bis(4-phenylphenyl)pyrimidine
• PubChem CID: 162776284
• Molecular Formula: C66H43N3
• Molecular Weight: 878.09 g/mol
• Exact Mass: 877.35
• IUPAC Name: 4-[3-[3-(7-isocyano-9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2,6-bis(4-phenylphenyl)pyrimidine
• SMILES: [C-]#[N+]c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccc(-c3cccc(-c4cccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c4)c3)cc1-2
• InChI: InChI=1S/C66H43N3/c1-67-58-37-38-59-60-42-54(36-39-61(60)66(62(59)43-58,56-24-10-4-11-25-56)57-26-12-5-13-27-57)52-21-14-20-51(40-52)53-22-15-23-55(41-53)64-44-63(49-32-28-47(29-33-49)45-16-6-2-7-17-45)68-65(69-64)50-34-30-48(31-35-50)46-18-8-3-9-19-46/h2-44H
• InChIKey: MVDGVOJMFASFPV-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 30.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.09
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(7-isocyano-9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2,6-bis(4-phenylphenyl)pyrimidine?

The IUPAC name of 4-[3-[3-(7-isocyano-9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2,6-bis(4-phenylphenyl)pyrimidine (CID 162776284) is 4-[3-[3-(7-isocyano-9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2,6-bis(4-phenylphenyl)pyrimidine.

What is the SMILES notation for 4-[3-[3-(7-isocyano-9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2,6-bis(4-phenylphenyl)pyrimidine?

The canonical SMILES for 4-[3-[3-(7-isocyano-9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2,6-bis(4-phenylphenyl)pyrimidine is [C-]#[N+]c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccc(-c3cccc(-c4cccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c4)c3)cc1-2.

What is the InChIKey of 4-[3-[3-(7-isocyano-9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2,6-bis(4-phenylphenyl)pyrimidine?

The InChIKey is MVDGVOJMFASFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H43N3/c1-67-58-37-38-59-60-42-54(36-39-61(60)66(62(59)43-58,56-24-10-4-11-25-56)57-26-12-5-13-27-57)52-21-14-20-51(40-52)53-22-15-23-55(41-53)64-44-63(49-32-28-47(29-33-49)45-16-6-2-7-17-45)68-65(69-64)50-34-30-48(31-35-50)46-18-8-3-9-19-46/h2-44H.

What are the key properties of 4-[3-[3-(7-isocyano-9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2,6-bis(4-phenylphenyl)pyrimidine?

4-[3-[3-(7-isocyano-9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2,6-bis(4-phenylphenyl)pyrimidine has a molecular weight of 878.09 g/mol, XLogP of 17.06, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(7-isocyano-9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2,6-bis(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 162776284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).