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

C59H35N3O — CID 169014390

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

12'-[2-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] (PubChem CID 169014390) has the molecular formula C59H35N3O and a molecular weight of 801.95 g/mol. Its IUPAC name is 12'-[2-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole].

Molecular Properties

• Compound Name: 12'-[2-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
• PubChem CID: 169014390
• Molecular Formula: C59H35N3O
• Molecular Weight: 801.95 g/mol
• Exact Mass: 801.28
• IUPAC Name: 12'-[2-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
• SMILES: c1ccc(-c2cc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccccc3-n3c4ccccc4c4ccc5c(c43)-c3ccccc3C53c4ccccc4-c4ccccc43)n2)cc1
• InChI: InChI=1S/C59H35N3O/c1-2-16-36(17-3-1)50-35-51(37-30-31-42-41-21-9-15-29-54(41)63-55(42)34-37)61-58(60-50)45-23-8-14-28-53(45)62-52-27-13-7-20-40(52)43-32-33-49-56(57(43)62)44-22-6-12-26-48(44)59(49)46-24-10-4-18-38(46)39-19-5-11-25-47(39)59/h1-35H
• InChIKey: DFZOKLQMOQBUHT-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'-[2-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?

The IUPAC name of 12'-[2-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] (CID 169014390) is 12'-[2-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole].

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

The canonical SMILES for 12'-[2-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] is c1ccc(-c2cc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccccc3-n3c4ccccc4c4ccc5c(c43)-c3ccccc3C53c4ccccc4-c4ccccc43)n2)cc1.

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

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

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

12'-[2-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-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'-[2-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] is sourced from PubChem (CID 169014390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).