4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine

C₅₆H₃₈N₂S — CID 146495560

About 4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine

4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine (PubChem CID 146495560) has the molecular formula C₅₆H₃₈N₂S and a molecular weight of 771.00 g/mol. Its IUPAC name is 4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine
• PubChem CID: 146495560
• Molecular Formula: C₅₆H₃₈N₂S
• Molecular Weight: 771.00 g/mol
• Exact Mass: 770.28
• IUPAC Name: 4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4ccccc4-c4cc(-c5ccc6c(c5)sc5ccccc56)nc(-c5ccccc5)n4)cccc32)c2ccccc21
• InChI: InChI=1S/C56H38N2S/c1-55(2)44-25-11-13-27-46(44)56(47-28-14-12-26-45(47)55)43-24-10-8-22-42(43)53-41(23-16-29-48(53)56)37-19-6-7-20-38(37)50-34-49(57-54(58-50)35-17-4-3-5-18-35)36-31-32-40-39-21-9-15-30-51(39)59-52(40)33-36/h3-34H,1-2H3
• InChIKey: AEHZLWPFRJMZCT-UHFFFAOYSA-N
• XLogP: 14.51
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.00
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine?

The IUPAC name of 4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine (CID 146495560) is 4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine.

What is the SMILES notation for 4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine?

The canonical SMILES for 4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine is CC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4ccccc4-c4cc(-c5ccc6c(c5)sc5ccccc56)nc(-c5ccccc5)n4)cccc32)c2ccccc21.

What is the InChIKey of 4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine?

The InChIKey is AEHZLWPFRJMZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N2S/c1-55(2)44-25-11-13-27-46(44)56(47-28-14-12-26-45(47)55)43-24-10-8-22-42(43)53-41(23-16-29-48(53)56)37-19-6-7-20-38(37)50-34-49(57-54(58-50)35-17-4-3-5-18-35)36-31-32-40-39-21-9-15-30-51(39)59-52(40)33-36/h3-34H,1-2H3.

What are the key properties of 4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine?

4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 771.00 g/mol, XLogP of 14.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 146495560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146495560 — identifiers, structure, computed properties (public domain)

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