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

C54H35N3 — CID 162776105

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

4-[2-(5-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine (PubChem CID 162776105) has the molecular formula C54H35N3 and a molecular weight of 725.90 g/mol. Its IUPAC name is 4-[2-(5-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[2-(5-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
• PubChem CID: 162776105
• Molecular Formula: C54H35N3
• Molecular Weight: 725.90 g/mol
• Exact Mass: 725.28
• IUPAC Name: 4-[2-(5-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
• SMILES: [C-]#[N+]c1cccc2c1-c1cc(-c3ccccc3-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4ccccc4)n3)ccc1C2(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C54H35N3/c1-55-49-31-17-30-48-52(49)46-35-40(32-33-47(46)54(48,42-24-10-4-11-25-42)43-26-12-5-13-27-43)44-28-14-15-29-45(44)51-36-50(56-53(57-51)38-20-8-3-9-21-38)41-23-16-22-39(34-41)37-18-6-2-7-19-37/h2-36H
• InChIKey: OOPHGAARYZEIQN-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 30.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.90
LogP ≤ 5	13.73
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-[2-(5-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine?

The IUPAC name of 4-[2-(5-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine (CID 162776105) is 4-[2-(5-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine.

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

The canonical SMILES for 4-[2-(5-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine is [C-]#[N+]c1cccc2c1-c1cc(-c3ccccc3-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4ccccc4)n3)ccc1C2(c1ccccc1)c1ccccc1.

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

The InChIKey is OOPHGAARYZEIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3/c1-55-49-31-17-30-48-52(49)46-35-40(32-33-47(46)54(48,42-24-10-4-11-25-42)43-26-12-5-13-27-43)44-28-14-15-29-45(44)51-36-50(56-53(57-51)38-20-8-3-9-21-38)41-23-16-22-39(34-41)37-18-6-2-7-19-37/h2-36H.

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

4-[2-(5-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine has a molecular weight of 725.90 g/mol, XLogP of 13.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(5-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 162776105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).