4-[3-[3-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine

C48H33N3 — CID 162776211

About 4-[3-[3-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine

4-[3-[3-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine (PubChem CID 162776211) has the molecular formula C48H33N3 and a molecular weight of 651.81 g/mol. Its IUPAC name is 4-[3-[3-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[3-[3-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine
• PubChem CID: 162776211
• Molecular Formula: C48H33N3
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.27
• IUPAC Name: 4-[3-[3-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine
• SMILES: [C-]#[N+]c1ccc2c(c1)-c1ccc(-c3cccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6cccc7ccccc67)n5)c4)c3)cc1C2(C)C
• InChI: InChI=1S/C48H33N3/c1-48(2)43-25-23-38(49-3)29-42(43)40-24-22-36(28-44(40)48)34-17-9-16-33(26-34)35-18-10-19-37(27-35)46-30-45(32-13-5-4-6-14-32)50-47(51-46)41-21-11-15-31-12-7-8-20-39(31)41/h4-30H,1-2H3
• InChIKey: MNZIXLUQIQXOJD-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 30.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	12.82
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-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine?

The IUPAC name of 4-[3-[3-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine (CID 162776211) is 4-[3-[3-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine.

What is the SMILES notation for 4-[3-[3-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine?

The canonical SMILES for 4-[3-[3-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine is [C-]#[N+]c1ccc2c(c1)-c1ccc(-c3cccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6cccc7ccccc67)n5)c4)c3)cc1C2(C)C.

What is the InChIKey of 4-[3-[3-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine?

The InChIKey is MNZIXLUQIQXOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3/c1-48(2)43-25-23-38(49-3)29-42(43)40-24-22-36(28-44(40)48)34-17-9-16-33(26-34)35-18-10-19-37(27-35)46-30-45(32-13-5-4-6-14-32)50-47(51-46)41-21-11-15-31-12-7-8-20-39(31)41/h4-30H,1-2H3.

What are the key properties of 4-[3-[3-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine?

4-[3-[3-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine has a molecular weight of 651.81 g/mol, XLogP of 12.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine is sourced from PubChem (CID 162776211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).