2-[3-(4'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]-4,6-diphenylpyrimidine

C56H42N2O — CID 168803641

IUPAC2-[3-(4'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4-c4cccc6c4oc4ccccc46)-c4ccccc4C54C5CC6CC(C5)CC4C6)c3)n2)cc1
InChIInChI=1S/C56H42N2O/c1-3-13-36(14-4-1)49-33-50(37-15-5-2-6-16-37)58-55(57-49)39-18-11-17-38(32-39)42-25-26-48-53(52(42)46-22-12-21-44-43-19-8-10-24-51(43)59-54(44)46)45-20-7-9-23-47(45)56(48)40-28-34-27-35(30-40)31-41(56)29-34/h1-26,32-35,40-41H,27-31H2
InChIKeyAOLQDDMGIYUAEX-UHFFFAOYSA-N
MW758.97 g/mol
LogP14.43
Rot. Bonds5

About 2-[3-(4'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]-4,6-diphenylpyrimidine

2-[3-(4'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]-4,6-diphenylpyrimidine (PubChem CID 168803641) has the molecular formula C56H42N2O and a molecular weight of 758.97 g/mol. Its IUPAC name is 2-[3-(4'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[3-(4'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]-4,6-diphenylpyrimidine
PubChem CID168803641
Molecular FormulaC56H42N2O
Molecular Weight758.97 g/mol
Exact Mass758.33
IUPAC Name2-[3-(4'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4-c4cccc6c4oc4ccccc46)-c4ccccc4C54C5CC6CC(C5)CC4C6)c3)n2)cc1
InChIInChI=1S/C56H42N2O/c1-3-13-36(14-4-1)49-33-50(37-15-5-2-6-16-37)58-55(57-49)39-18-11-17-38(32-39)42-25-26-48-53(52(42)46-22-12-21-44-43-19-8-10-24-51(43)59-54(44)46)45-20-7-9-23-47(45)56(48)40-28-34-27-35(30-40)31-41(56)29-34/h1-26,32-35,40-41H,27-31H2
InChIKeyAOLQDDMGIYUAEX-UHFFFAOYSA-N
XLogP14.43
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.97
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-dibenzofuran-4-yl-6-phenyl-2-spiro[adamantane-2,7'-fluoreno[4,3-b][1]benzofuran]-2'-ylpyrimidine
CID 168834527
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-xanthene]-3'-yl-1,3,5-triazine
CID 166017896
2-dibenzofuran-4-yl-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-1'-yl-1,3,5-triazine
CID 156561204
2-dibenzofuran-2-yl-4-(7'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-6-dibenzothiophen-2-yl-1,3,5-triazine
CID 168803784
4-[3-(5'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]dibenzofuran
CID 168803724
2-(3-dibenzofuran-4-ylphenyl)-4-[3-(3-phenylphenyl)phenyl]-6-spiro[adamantane-2,12'-indeno[2,1-a]oxanthrene]-9'-yl-1,3,5-triazine
CID 168834420
2-dibenzofuran-1-yl-4-phenyl-6-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yl-1,3,5-triazine
CID 167353781
2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164969449
2-[4-(6'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]dibenzofuran
CID 168803731
2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine
CID 168803803
2-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 165062913
2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine
CID 168803617

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[3-(4'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]-4,6-diphenylpyrimidine (CID 168803641) is 2-[3-(4'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[3-(4'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[3-(4'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4-c4cccc6c4oc4ccccc46)-c4ccccc4C54C5CC6CC(C5)CC4C6)c3)n2)cc1.
What is the InChIKey of 2-[3-(4'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]-4,6-diphenylpyrimidine?
The InChIKey is AOLQDDMGIYUAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N2O/c1-3-13-36(14-4-1)49-33-50(37-15-5-2-6-16-37)58-55(57-49)39-18-11-17-38(32-39)42-25-26-48-53(52(42)46-22-12-21-44-43-19-8-10-24-51(43)59-54(44)46)45-20-7-9-23-47(45)56(48)40-28-34-27-35(30-40)31-41(56)29-34/h1-26,32-35,40-41H,27-31H2.
What are the key properties of 2-[3-(4'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]-4,6-diphenylpyrimidine?
2-[3-(4'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]-4,6-diphenylpyrimidine has a molecular weight of 758.97 g/mol, XLogP of 14.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 168803641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).