4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine

C47H34N2 — CID 168777865

About 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine

4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine (PubChem CID 168777865) has the molecular formula C47H34N2 and a molecular weight of 630.83 g/mol. Its IUPAC name is 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine
• PubChem CID: 168777865
• Molecular Formula: C47H34N2
• Molecular Weight: 630.83 g/mol
• Exact Mass: 630.30
• IUPAC Name: 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine
• SMILES: [2H]c1c([2H])c(-c2cc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc34)nc(-c3ccccc3)n2)c([2H])c([2H])c1-c1ccccc1
• InChI: InChI=1S/C47H34N2/c1-47(2)42-20-12-11-19-39(42)40-26-25-35(29-43(40)47)36-27-28-41(38-18-10-9-17-37(36)38)45-30-44(48-46(49-45)34-15-7-4-8-16-34)33-23-21-32(22-24-33)31-13-5-3-6-14-31/h3-30H,1-2H3/i21D,22D,23D,24D
• InChIKey: HTMXDUMOFDMXGQ-PSPFTTDESA-N
• XLogP: 12.27
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.83
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine?

The IUPAC name of 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine (CID 168777865) is 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine.

What is the SMILES notation for 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine?

The canonical SMILES for 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine is [2H]c1c([2H])c(-c2cc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc34)nc(-c3ccccc3)n2)c([2H])c([2H])c1-c1ccccc1.

What is the InChIKey of 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine?

The InChIKey is HTMXDUMOFDMXGQ-PSPFTTDESA-N. The full InChI is InChI=1S/C47H34N2/c1-47(2)42-20-12-11-19-39(42)40-26-25-35(29-43(40)47)36-27-28-41(38-18-10-9-17-37(36)38)45-30-44(48-46(49-45)34-15-7-4-8-16-34)33-23-21-32(22-24-33)31-13-5-3-6-14-31/h3-30H,1-2H3/i21D,22D,23D,24D.

What are the key properties of 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine?

4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine has a molecular weight of 630.83 g/mol, XLogP of 12.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine is sourced from PubChem (CID 168777865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).