4-dibenzofuran-4-yl-6-phenyl-2-spiro[adamantane-2,7'-fluoreno[4,3-b][1]benzofuran]-2'-ylpyrimidine

C50H36N2O2 — CID 168834527

IUPAC4-dibenzofuran-4-yl-6-phenyl-2-spiro[adamantane-2,7'-fluoreno[4,3-b][1]benzofuran]-2'-ylpyrimidine
SMILESc1ccc(-c2cc(-c3cccc4c3oc3ccccc34)nc(-c3ccc4c(c3)oc3c5c(ccc34)C3(c4ccccc4-5)C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C50H36N2O2/c1-2-9-30(10-3-1)42-27-43(39-14-8-13-36-34-11-5-7-16-44(34)53-47(36)39)52-49(51-42)31-17-18-35-37-19-20-41-46(48(37)54-45(35)26-31)38-12-4-6-15-40(38)50(41)32-22-28-21-29(24-32)25-33(50)23-28/h1-20,26-29,32-33H,21-25H2
InChIKeyACOAFTXTFUVSFJ-UHFFFAOYSA-N
MW696.85 g/mol
LogP13.00
Rot. Bonds3

About 4-dibenzofuran-4-yl-6-phenyl-2-spiro[adamantane-2,7'-fluoreno[4,3-b][1]benzofuran]-2'-ylpyrimidine

4-dibenzofuran-4-yl-6-phenyl-2-spiro[adamantane-2,7'-fluoreno[4,3-b][1]benzofuran]-2'-ylpyrimidine (PubChem CID 168834527) has the molecular formula C50H36N2O2 and a molecular weight of 696.85 g/mol. Its IUPAC name is 4-dibenzofuran-4-yl-6-phenyl-2-spiro[adamantane-2,7'-fluoreno[4,3-b][1]benzofuran]-2'-ylpyrimidine.

Molecular Properties

Compound Name4-dibenzofuran-4-yl-6-phenyl-2-spiro[adamantane-2,7'-fluoreno[4,3-b][1]benzofuran]-2'-ylpyrimidine
PubChem CID168834527
Molecular FormulaC50H36N2O2
Molecular Weight696.85 g/mol
Exact Mass696.28
IUPAC Name4-dibenzofuran-4-yl-6-phenyl-2-spiro[adamantane-2,7'-fluoreno[4,3-b][1]benzofuran]-2'-ylpyrimidine
SMILESc1ccc(-c2cc(-c3cccc4c3oc3ccccc34)nc(-c3ccc4c(c3)oc3c5c(ccc34)C3(c4ccccc4-5)C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C50H36N2O2/c1-2-9-30(10-3-1)42-27-43(39-14-8-13-36-34-11-5-7-16-44(34)53-47(36)39)52-49(51-42)31-17-18-35-37-19-20-41-46(48(37)54-45(35)26-31)38-12-4-6-15-40(38)50(41)32-22-28-21-29(24-32)25-33(50)23-28/h1-20,26-29,32-33H,21-25H2
InChIKeyACOAFTXTFUVSFJ-UHFFFAOYSA-N
XLogP13.00
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4'-dibenzofuran-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]-4,6-diphenylpyrimidine
CID 168803641
2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine
CID 168803617
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-xanthene]-3'-yl-1,3,5-triazine
CID 166017896
2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 130465665
2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine
CID 122627082
2-dibenzofuran-4-yl-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-1'-yl-1,3,5-triazine
CID 156561204
7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]-4'-carbonitrile
CID 167269644
2-dibenzofuran-3-yl-4-[6-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 166017952
4-dibenzofuran-3-yl-6-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 121460851
2-dibenzofuran-1-yl-4-phenyl-6-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yl-1,3,5-triazine
CID 167353781
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
3-(10-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-ylanthracen-9-yl)dibenzofuran
CID 168808914

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-4-yl-6-phenyl-2-spiro[adamantane-2,7'-fluoreno[4,3-b][1]benzofuran]-2'-ylpyrimidine?
The IUPAC name of 4-dibenzofuran-4-yl-6-phenyl-2-spiro[adamantane-2,7'-fluoreno[4,3-b][1]benzofuran]-2'-ylpyrimidine (CID 168834527) is 4-dibenzofuran-4-yl-6-phenyl-2-spiro[adamantane-2,7'-fluoreno[4,3-b][1]benzofuran]-2'-ylpyrimidine.
What is the SMILES notation for 4-dibenzofuran-4-yl-6-phenyl-2-spiro[adamantane-2,7'-fluoreno[4,3-b][1]benzofuran]-2'-ylpyrimidine?
The canonical SMILES for 4-dibenzofuran-4-yl-6-phenyl-2-spiro[adamantane-2,7'-fluoreno[4,3-b][1]benzofuran]-2'-ylpyrimidine is c1ccc(-c2cc(-c3cccc4c3oc3ccccc34)nc(-c3ccc4c(c3)oc3c5c(ccc34)C3(c4ccccc4-5)C4CC5CC(C4)CC3C5)n2)cc1.
What is the InChIKey of 4-dibenzofuran-4-yl-6-phenyl-2-spiro[adamantane-2,7'-fluoreno[4,3-b][1]benzofuran]-2'-ylpyrimidine?
The InChIKey is ACOAFTXTFUVSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N2O2/c1-2-9-30(10-3-1)42-27-43(39-14-8-13-36-34-11-5-7-16-44(34)53-47(36)39)52-49(51-42)31-17-18-35-37-19-20-41-46(48(37)54-45(35)26-31)38-12-4-6-15-40(38)50(41)32-22-28-21-29(24-32)25-33(50)23-28/h1-20,26-29,32-33H,21-25H2.
What are the key properties of 4-dibenzofuran-4-yl-6-phenyl-2-spiro[adamantane-2,7'-fluoreno[4,3-b][1]benzofuran]-2'-ylpyrimidine?
4-dibenzofuran-4-yl-6-phenyl-2-spiro[adamantane-2,7'-fluoreno[4,3-b][1]benzofuran]-2'-ylpyrimidine has a molecular weight of 696.85 g/mol, XLogP of 13.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-4-yl-6-phenyl-2-spiro[adamantane-2,7'-fluoreno[4,3-b][1]benzofuran]-2'-ylpyrimidine is sourced from PubChem (CID 168834527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).