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

C56H39N3 — CID 162776115

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

4-[3-[4-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine (PubChem CID 162776115) has the molecular formula C56H39N3 and a molecular weight of 753.95 g/mol. Its IUPAC name is 4-[3-[4-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[3-[4-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine
• PubChem CID: 162776115
• Molecular Formula: C56H39N3
• Molecular Weight: 753.95 g/mol
• Exact Mass: 753.31
• IUPAC Name: 4-[3-[4-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine
• SMILES: [C-]#[N+]c1cccc2c1-c1cc(-c3ccc(-c4cccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6cccc(-c7ccccc7)c6)n5)c4)cc3)ccc1C2(C)C
• InChI: InChI=1S/C56H39N3/c1-56(2)49-32-31-45(35-48(49)54-50(56)21-12-22-51(54)57-3)41-25-23-40(24-26-41)43-17-10-19-46(33-43)53-36-52(42-29-27-39(28-30-42)37-13-6-4-7-14-37)58-55(59-53)47-20-11-18-44(34-47)38-15-8-5-9-16-38/h4-36H,1-2H3
• InChIKey: XSFLGUIUDWVBAO-UHFFFAOYSA-N
• XLogP: 15.00
• TPSA: 30.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.95
LogP ≤ 5	15.00
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-[4-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine?

The IUPAC name of 4-[3-[4-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine (CID 162776115) is 4-[3-[4-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine.

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

The canonical SMILES for 4-[3-[4-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine is [C-]#[N+]c1cccc2c1-c1cc(-c3ccc(-c4cccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6cccc(-c7ccccc7)c6)n5)c4)cc3)ccc1C2(C)C.

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

The InChIKey is XSFLGUIUDWVBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N3/c1-56(2)49-32-31-45(35-48(49)54-50(56)21-12-22-51(54)57-3)41-25-23-40(24-26-41)43-17-10-19-46(33-43)53-36-52(42-29-27-39(28-30-42)37-13-6-4-7-14-37)58-55(59-53)47-20-11-18-44(34-47)38-15-8-5-9-16-38/h4-36H,1-2H3.

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

4-[3-[4-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine has a molecular weight of 753.95 g/mol, XLogP of 15.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 162776115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).