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

C50H35N3 — CID 162776196

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

2-[3-[4-(6-isocyano-9,9-dimethylfluoren-4-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine (PubChem CID 162776196) has the molecular formula C50H35N3 and a molecular weight of 677.85 g/mol. Its IUPAC name is 2-[3-[4-(6-isocyano-9,9-dimethylfluoren-4-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 2-[3-[4-(6-isocyano-9,9-dimethylfluoren-4-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine
• PubChem CID: 162776196
• Molecular Formula: C50H35N3
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.28
• IUPAC Name: 2-[3-[4-(6-isocyano-9,9-dimethylfluoren-4-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine
• SMILES: [C-]#[N+]c1ccc2c(c1)-c1c(-c3ccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6-c6ccccc6)n5)c4)cc3)cccc1C2(C)C
• InChI: InChI=1S/C50H35N3/c1-50(2)44-29-28-39(51-3)31-43(44)48-41(22-13-23-45(48)50)35-26-24-33(25-27-35)37-18-12-19-38(30-37)49-52-46(36-16-8-5-9-17-36)32-47(53-49)42-21-11-10-20-40(42)34-14-6-4-7-15-34/h4-32H,1-2H3
• InChIKey: KHMBDMPNBIWYFK-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 2-[3-[4-(6-isocyano-9,9-dimethylfluoren-4-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine?

The IUPAC name of 2-[3-[4-(6-isocyano-9,9-dimethylfluoren-4-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine (CID 162776196) is 2-[3-[4-(6-isocyano-9,9-dimethylfluoren-4-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine.

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

The canonical SMILES for 2-[3-[4-(6-isocyano-9,9-dimethylfluoren-4-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine is [C-]#[N+]c1ccc2c(c1)-c1c(-c3ccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6-c6ccccc6)n5)c4)cc3)cccc1C2(C)C.

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

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

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

2-[3-[4-(6-isocyano-9,9-dimethylfluoren-4-yl)phenyl]phenyl]-4-phenyl-6-(2-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 2-[3-[4-(6-isocyano-9,9-dimethylfluoren-4-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine is sourced from PubChem (CID 162776196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).