2-methyl-4-[2-[2-(4-methyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-phenylpyrimidine

C48H33N3 — CID 167364474

About 2-methyl-4-[2-[2-(4-methyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-phenylpyrimidine

2-methyl-4-[2-[2-(4-methyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-phenylpyrimidine (PubChem CID 167364474) has the molecular formula C48H33N3 and a molecular weight of 651.81 g/mol. Its IUPAC name is 2-methyl-4-[2-[2-(4-methyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-phenylpyrimidine.

Molecular Properties

• Compound Name: 2-methyl-4-[2-[2-(4-methyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-phenylpyrimidine
• PubChem CID: 167364474
• Molecular Formula: C48H33N3
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.27
• IUPAC Name: 2-methyl-4-[2-[2-(4-methyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-phenylpyrimidine
• SMILES: Cc1nc(-c2ccccc2)cc(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3ccc(-c4ccccc4-c4cnccc4C)cc32)n1
• InChI: InChI=1S/C48H33N3/c1-30-24-25-49-29-41(30)36-15-7-6-14-35(36)33-20-22-39-37-16-8-10-18-42(37)48(44(39)26-33)43-19-11-9-17-38(43)40-23-21-34(27-45(40)48)47-28-46(50-31(2)51-47)32-12-4-3-5-13-32/h3-29H,1-2H3
• InChIKey: ULQWQERFGJAQPW-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-[2-(4-methyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-phenylpyrimidine?

The IUPAC name of 2-methyl-4-[2-[2-(4-methyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-phenylpyrimidine (CID 167364474) is 2-methyl-4-[2-[2-(4-methyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-phenylpyrimidine.

What is the SMILES notation for 2-methyl-4-[2-[2-(4-methyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-phenylpyrimidine?

The canonical SMILES for 2-methyl-4-[2-[2-(4-methyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-phenylpyrimidine is Cc1nc(-c2ccccc2)cc(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3ccc(-c4ccccc4-c4cnccc4C)cc32)n1.

What is the InChIKey of 2-methyl-4-[2-[2-(4-methyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-phenylpyrimidine?

The InChIKey is ULQWQERFGJAQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3/c1-30-24-25-49-29-41(30)36-15-7-6-14-35(36)33-20-22-39-37-16-8-10-18-42(37)48(44(39)26-33)43-19-11-9-17-38(43)40-23-21-34(27-45(40)48)47-28-46(50-31(2)51-47)32-12-4-3-5-13-32/h3-29H,1-2H3.

What are the key properties of 2-methyl-4-[2-[2-(4-methyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-phenylpyrimidine?

2-methyl-4-[2-[2-(4-methyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-phenylpyrimidine has a molecular weight of 651.81 g/mol, XLogP of 11.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[2-[2-(4-methyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-phenylpyrimidine is sourced from PubChem (CID 167364474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).