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

C55H39N3 — CID 167364713

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

4-[2'-[4-(4,6-dimethyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-3-yl]-2-methyl-6-(2-phenylphenyl)pyrimidine (PubChem CID 167364713) has the molecular formula C55H39N3 and a molecular weight of 741.94 g/mol. Its IUPAC name is 4-[2'-[4-(4,6-dimethyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-3-yl]-2-methyl-6-(2-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[2'-[4-(4,6-dimethyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-3-yl]-2-methyl-6-(2-phenylphenyl)pyrimidine
• PubChem CID: 167364713
• Molecular Formula: C55H39N3
• Molecular Weight: 741.94 g/mol
• Exact Mass: 741.31
• IUPAC Name: 4-[2'-[4-(4,6-dimethyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-3-yl]-2-methyl-6-(2-phenylphenyl)pyrimidine
• SMILES: Cc1cc(C)c(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5cc(-c6cc(-c7ccccc7-c7ccccc7)nc(C)n6)ccc53)c3ccccc3-4)cc2)cn1
• InChI: InChI=1S/C55H39N3/c1-34-29-35(2)56-33-48(34)39-23-21-37(22-24-39)40-25-27-45-43-16-9-11-19-49(43)55(52(45)31-40)50-20-12-10-17-44(50)47-30-41(26-28-51(47)55)53-32-54(58-36(3)57-53)46-18-8-7-15-42(46)38-13-5-4-6-14-38/h4-33H,1-3H3
• InChIKey: UYGNSCIQBXECNY-UHFFFAOYSA-N
• XLogP: 13.48
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.94
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[2'-[4-(4,6-dimethyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-3-yl]-2-methyl-6-(2-phenylphenyl)pyrimidine (CID 167364713) is 4-[2'-[4-(4,6-dimethyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-3-yl]-2-methyl-6-(2-phenylphenyl)pyrimidine.

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

The canonical SMILES for 4-[2'-[4-(4,6-dimethyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-3-yl]-2-methyl-6-(2-phenylphenyl)pyrimidine is Cc1cc(C)c(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5cc(-c6cc(-c7ccccc7-c7ccccc7)nc(C)n6)ccc53)c3ccccc3-4)cc2)cn1.

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

The InChIKey is UYGNSCIQBXECNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39N3/c1-34-29-35(2)56-33-48(34)39-23-21-37(22-24-39)40-25-27-45-43-16-9-11-19-49(43)55(52(45)31-40)50-20-12-10-17-44(50)47-30-41(26-28-51(47)55)53-32-54(58-36(3)57-53)46-18-8-7-15-42(46)38-13-5-4-6-14-38/h4-33H,1-3H3.

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

4-[2'-[4-(4,6-dimethyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-3-yl]-2-methyl-6-(2-phenylphenyl)pyrimidine has a molecular weight of 741.94 g/mol, XLogP of 13.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2'-[4-(4,6-dimethyl-3-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-3-yl]-2-methyl-6-(2-phenylphenyl)pyrimidine is sourced from PubChem (CID 167364713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).