2-[6'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine

C59H48N2 — CID 168803520

About 2-[6'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine

2-[6'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 168803520) has the molecular formula C59H48N2 and a molecular weight of 785.05 g/mol. Its IUPAC name is 2-[6'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 2-[6'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
• PubChem CID: 168803520
• Molecular Formula: C59H48N2
• Molecular Weight: 785.05 g/mol
• Exact Mass: 784.38
• IUPAC Name: 2-[6'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
• SMILES: CC1(C)c2ccccc2-c2cccc(-c3ccc4c(c3)-c3ccc(-c5nc(-c6ccccc6)cc(-c6ccc(-c7ccccc7)cc6)n5)cc3C43C4CC5CC(C4)CC3C5)c21
• InChI: InChI=1S/C59H48N2/c1-58(2)51-19-10-9-16-47(51)49-18-11-17-46(56(49)58)42-25-27-52-50(33-42)48-26-24-43(34-53(48)59(52)44-29-36-28-37(31-44)32-45(59)30-36)57-60-54(40-14-7-4-8-15-40)35-55(61-57)41-22-20-39(21-23-41)38-12-5-3-6-13-38/h3-27,33-37,44-45H,28-32H2,1-2H3
• InChIKey: HELMJJUWXLMUJI-UHFFFAOYSA-N
• XLogP: 14.84
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.05
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[6'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine?

The IUPAC name of 2-[6'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine (CID 168803520) is 2-[6'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine.

What is the SMILES notation for 2-[6'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine?

The canonical SMILES for 2-[6'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine is CC1(C)c2ccccc2-c2cccc(-c3ccc4c(c3)-c3ccc(-c5nc(-c6ccccc6)cc(-c6ccc(-c7ccccc7)cc6)n5)cc3C43C4CC5CC(C4)CC3C5)c21.

What is the InChIKey of 2-[6'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine?

The InChIKey is HELMJJUWXLMUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H48N2/c1-58(2)51-19-10-9-16-47(51)49-18-11-17-46(56(49)58)42-25-27-52-50(33-42)48-26-24-43(34-53(48)59(52)44-29-36-28-37(31-44)32-45(59)30-36)57-60-54(40-14-7-4-8-15-40)35-55(61-57)41-22-20-39(21-23-41)38-12-5-3-6-13-38/h3-27,33-37,44-45H,28-32H2,1-2H3.

What are the key properties of 2-[6'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine?

2-[6'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 785.05 g/mol, XLogP of 14.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 168803520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).