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

C54H37N3 — CID 167364383

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

2-[3-(2,5-dimethyl-4-pyridinyl)-9,9'-spirobi[fluorene]-2'-yl]-4-phenyl-6-(2-phenylphenyl)pyrimidine (PubChem CID 167364383) has the molecular formula C54H37N3 and a molecular weight of 727.91 g/mol. Its IUPAC name is 2-[3-(2,5-dimethyl-4-pyridinyl)-9,9'-spirobi[fluorene]-2'-yl]-4-phenyl-6-(2-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 2-[3-(2,5-dimethyl-4-pyridinyl)-9,9'-spirobi[fluorene]-2'-yl]-4-phenyl-6-(2-phenylphenyl)pyrimidine
• PubChem CID: 167364383
• Molecular Formula: C54H37N3
• Molecular Weight: 727.91 g/mol
• Exact Mass: 727.30
• IUPAC Name: 2-[3-(2,5-dimethyl-4-pyridinyl)-9,9'-spirobi[fluorene]-2'-yl]-4-phenyl-6-(2-phenylphenyl)pyrimidine
• SMILES: Cc1cc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5-c5ccccc5)n4)cc32)c(C)cn1
• InChI: InChI=1S/C54H37N3/c1-34-33-55-35(2)29-45(34)38-26-28-49-46(30-38)42-21-12-14-24-48(42)54(49)47-23-13-11-20-41(47)43-27-25-39(31-50(43)54)53-56-51(37-17-7-4-8-18-37)32-52(57-53)44-22-10-9-19-40(44)36-15-5-3-6-16-36/h3-33H,1-2H3
• InChIKey: PBTJFSNIGHZVML-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-(2,5-dimethyl-4-pyridinyl)-9,9'-spirobi[fluorene]-2'-yl]-4-phenyl-6-(2-phenylphenyl)pyrimidine?

The IUPAC name of 2-[3-(2,5-dimethyl-4-pyridinyl)-9,9'-spirobi[fluorene]-2'-yl]-4-phenyl-6-(2-phenylphenyl)pyrimidine (CID 167364383) is 2-[3-(2,5-dimethyl-4-pyridinyl)-9,9'-spirobi[fluorene]-2'-yl]-4-phenyl-6-(2-phenylphenyl)pyrimidine.

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

The canonical SMILES for 2-[3-(2,5-dimethyl-4-pyridinyl)-9,9'-spirobi[fluorene]-2'-yl]-4-phenyl-6-(2-phenylphenyl)pyrimidine is Cc1cc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5-c5ccccc5)n4)cc32)c(C)cn1.

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

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

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

2-[3-(2,5-dimethyl-4-pyridinyl)-9,9'-spirobi[fluorene]-2'-yl]-4-phenyl-6-(2-phenylphenyl)pyrimidine 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-(2,5-dimethyl-4-pyridinyl)-9,9'-spirobi[fluorene]-2'-yl]-4-phenyl-6-(2-phenylphenyl)pyrimidine is sourced from PubChem (CID 167364383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).