2-[3-[4-(3,5-dimethyl-2-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenylpyrimidine

C54H37N3 — CID 167364717

About 2-[3-[4-(3,5-dimethyl-2-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenylpyrimidine

2-[3-[4-(3,5-dimethyl-2-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenylpyrimidine (PubChem CID 167364717) has the molecular formula C54H37N3 and a molecular weight of 727.91 g/mol. Its IUPAC name is 2-[3-[4-(3,5-dimethyl-2-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 2-[3-[4-(3,5-dimethyl-2-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenylpyrimidine
• PubChem CID: 167364717
• Molecular Formula: C54H37N3
• Molecular Weight: 727.91 g/mol
• Exact Mass: 727.30
• IUPAC Name: 2-[3-[4-(3,5-dimethyl-2-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenylpyrimidine
• SMILES: Cc1cnc(-c2ccc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc43)cc2)c(C)c1
• InChI: InChI=1S/C54H37N3/c1-34-29-35(2)52(55-33-34)39-23-21-36(22-24-39)40-26-28-48-45(30-40)43-18-10-12-20-47(43)54(48)46-19-11-9-17-42(46)44-27-25-41(31-49(44)54)53-56-50(37-13-5-3-6-14-37)32-51(57-53)38-15-7-4-8-16-38/h3-33H,1-2H3
• InChIKey: RYBKRHKJDBLFKR-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.91
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3,5-dimethyl-2-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenylpyrimidine?

The IUPAC name of 2-[3-[4-(3,5-dimethyl-2-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenylpyrimidine (CID 167364717) is 2-[3-[4-(3,5-dimethyl-2-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenylpyrimidine.

What is the SMILES notation for 2-[3-[4-(3,5-dimethyl-2-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenylpyrimidine?

The canonical SMILES for 2-[3-[4-(3,5-dimethyl-2-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenylpyrimidine is Cc1cnc(-c2ccc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc43)cc2)c(C)c1.

What is the InChIKey of 2-[3-[4-(3,5-dimethyl-2-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenylpyrimidine?

The InChIKey is RYBKRHKJDBLFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3/c1-34-29-35(2)52(55-33-34)39-23-21-36(22-24-39)40-26-28-48-45(30-40)43-18-10-12-20-47(43)54(48)46-19-11-9-17-42(46)44-27-25-41(31-49(44)54)53-56-50(37-13-5-3-6-14-37)32-51(57-53)38-15-7-4-8-16-38/h3-33H,1-2H3.

What are the key properties of 2-[3-[4-(3,5-dimethyl-2-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenylpyrimidine?

2-[3-[4-(3,5-dimethyl-2-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenylpyrimidine has a molecular weight of 727.91 g/mol, XLogP of 13.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(3,5-dimethyl-2-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 167364717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).