12'-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]

C59H35N3O — CID 130327316

About 12'-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]

12'-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] (PubChem CID 130327316) has the molecular formula C59H35N3O and a molecular weight of 801.95 g/mol. Its IUPAC name is 12'-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole].

Molecular Properties

• Compound Name: 12'-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
• PubChem CID: 130327316
• Molecular Formula: C59H35N3O
• Molecular Weight: 801.95 g/mol
• Exact Mass: 801.28
• IUPAC Name: 12'-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
• SMILES: c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc6c(c54)-c4ccccc4C64c5ccccc5-c5ccccc54)c3)cc(-c3cccc4oc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C59H35N3O/c1-2-16-36(17-3-1)58-60-50(35-51(61-58)44-25-15-31-54-55(44)45-24-8-13-30-53(45)63-54)37-18-14-19-38(34-37)62-52-29-12-7-22-41(52)42-32-33-49-56(57(42)62)43-23-6-11-28-48(43)59(49)46-26-9-4-20-39(46)40-21-5-10-27-47(40)59/h1-35H
• InChIKey: OGOKXVNKNJEABB-UHFFFAOYSA-N
• XLogP: 14.82
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.95
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12'-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?

The IUPAC name of 12'-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] (CID 130327316) is 12'-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole].

What is the SMILES notation for 12'-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?

The canonical SMILES for 12'-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] is c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc6c(c54)-c4ccccc4C64c5ccccc5-c5ccccc54)c3)cc(-c3cccc4oc5ccccc5c34)n2)cc1.

What is the InChIKey of 12'-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?

The InChIKey is OGOKXVNKNJEABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35N3O/c1-2-16-36(17-3-1)58-60-50(35-51(61-58)44-25-15-31-54-55(44)45-24-8-13-30-53(45)63-54)37-18-14-19-38(34-37)62-52-29-12-7-22-41(52)42-32-33-49-56(57(42)62)43-23-6-11-28-48(43)59(49)46-26-9-4-20-39(46)40-21-5-10-27-47(40)59/h1-35H.

What are the key properties of 12'-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?

12'-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] has a molecular weight of 801.95 g/mol, XLogP of 14.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12'-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] is sourced from PubChem (CID 130327316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).