4-(9,9-dimethylfluoren-2-yl)-6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1'-yl)phenyl]-2-phenylpyrimidine

C59H44N2 — CID 146495353

About 4-(9,9-dimethylfluoren-2-yl)-6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1'-yl)phenyl]-2-phenylpyrimidine

4-(9,9-dimethylfluoren-2-yl)-6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1'-yl)phenyl]-2-phenylpyrimidine (PubChem CID 146495353) has the molecular formula C59H44N2 and a molecular weight of 781.01 g/mol. Its IUPAC name is 4-(9,9-dimethylfluoren-2-yl)-6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1'-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-(9,9-dimethylfluoren-2-yl)-6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1'-yl)phenyl]-2-phenylpyrimidine
• PubChem CID: 146495353
• Molecular Formula: C59H44N2
• Molecular Weight: 781.01 g/mol
• Exact Mass: 780.35
• IUPAC Name: 4-(9,9-dimethylfluoren-2-yl)-6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1'-yl)phenyl]-2-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5cccc6c5C5(c7ccccc7-6)c6ccccc6C(C)(C)c6ccccc65)cc4)nc(-c4ccccc4)n3)cc21
• InChI: InChI=1S/C59H44N2/c1-57(2)46-23-10-8-19-42(46)44-34-33-40(35-52(44)57)54-36-53(60-56(61-54)39-17-6-5-7-18-39)38-31-29-37(30-32-38)41-21-16-22-45-43-20-9-11-24-47(43)59(55(41)45)50-27-14-12-25-48(50)58(3,4)49-26-13-15-28-51(49)59/h5-36H,1-4H3
• InChIKey: SEVRRSYRNGYQTD-UHFFFAOYSA-N
• XLogP: 14.45
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.01
LogP ≤ 5	14.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethylfluoren-2-yl)-6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1'-yl)phenyl]-2-phenylpyrimidine?

The IUPAC name of 4-(9,9-dimethylfluoren-2-yl)-6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1'-yl)phenyl]-2-phenylpyrimidine (CID 146495353) is 4-(9,9-dimethylfluoren-2-yl)-6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1'-yl)phenyl]-2-phenylpyrimidine.

What is the SMILES notation for 4-(9,9-dimethylfluoren-2-yl)-6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1'-yl)phenyl]-2-phenylpyrimidine?

The canonical SMILES for 4-(9,9-dimethylfluoren-2-yl)-6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1'-yl)phenyl]-2-phenylpyrimidine is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5cccc6c5C5(c7ccccc7-6)c6ccccc6C(C)(C)c6ccccc65)cc4)nc(-c4ccccc4)n3)cc21.

What is the InChIKey of 4-(9,9-dimethylfluoren-2-yl)-6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1'-yl)phenyl]-2-phenylpyrimidine?

The InChIKey is SEVRRSYRNGYQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44N2/c1-57(2)46-23-10-8-19-42(46)44-34-33-40(35-52(44)57)54-36-53(60-56(61-54)39-17-6-5-7-18-39)38-31-29-37(30-32-38)41-21-16-22-45-43-20-9-11-24-47(43)59(55(41)45)50-27-14-12-25-48(50)58(3,4)49-26-13-15-28-51(49)59/h5-36H,1-4H3.

What are the key properties of 4-(9,9-dimethylfluoren-2-yl)-6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1'-yl)phenyl]-2-phenylpyrimidine?

4-(9,9-dimethylfluoren-2-yl)-6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1'-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 781.01 g/mol, XLogP of 14.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(9,9-dimethylfluoren-2-yl)-6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1'-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 146495353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).