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

C50H35N3 — CID 162776342

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

4-[3-[3-(7-isocyano-9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine (PubChem CID 162776342) has the molecular formula C50H35N3 and a molecular weight of 677.85 g/mol. Its IUPAC name is 4-[3-[3-(7-isocyano-9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[3-[3-(7-isocyano-9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
• PubChem CID: 162776342
• Molecular Formula: C50H35N3
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.28
• IUPAC Name: 4-[3-[3-(7-isocyano-9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
• SMILES: [C-]#[N+]c1ccc2c(c1)C(C)(C)c1ccc(-c3cccc(-c4cccc(-c5cc(-c6cccc(-c7ccccc7)c6)nc(-c6ccccc6)n5)c4)c3)cc1-2
• InChI: InChI=1S/C50H35N3/c1-50(2)45-26-23-39(30-44(45)43-25-24-42(51-3)31-46(43)50)37-19-10-18-36(27-37)38-20-12-22-41(29-38)48-32-47(52-49(53-48)34-15-8-5-9-16-34)40-21-11-17-35(28-40)33-13-6-4-7-14-33/h4-32H,1-2H3
• InChIKey: MGNZDGNBQSVLJO-UHFFFAOYSA-N
• XLogP: 13.34
• TPSA: 30.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	13.34
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-dimethylfluoren-3-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine?

The IUPAC name of 4-[3-[3-(7-isocyano-9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine (CID 162776342) is 4-[3-[3-(7-isocyano-9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine.

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

The canonical SMILES for 4-[3-[3-(7-isocyano-9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine is [C-]#[N+]c1ccc2c(c1)C(C)(C)c1ccc(-c3cccc(-c4cccc(-c5cc(-c6cccc(-c7ccccc7)c6)nc(-c6ccccc6)n5)c4)c3)cc1-2.

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

The InChIKey is MGNZDGNBQSVLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3/c1-50(2)45-26-23-39(30-44(45)43-25-24-42(51-3)31-46(43)50)37-19-10-18-36(27-37)38-20-12-22-41(29-38)48-32-47(52-49(53-48)34-15-8-5-9-16-34)40-21-11-17-35(28-40)33-13-6-4-7-14-33/h4-32H,1-2H3.

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

4-[3-[3-(7-isocyano-9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine has a molecular weight of 677.85 g/mol, XLogP of 13.34, 6 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-dimethylfluoren-3-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 162776342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).