4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine

C63H38N2O — CID 171584220

IUPAC4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccc5ccccc5c4)cc(-c4cccc5c4oc4ccccc45)c3)cc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C63H38N2O/c1-2-16-40(17-3-1)62-64-58(43-31-32-57-53(37-43)50-21-8-12-27-56(50)63(57)54-25-10-6-19-48(54)49-20-7-11-26-55(49)63)38-59(65-62)46-35-44(42-30-29-39-15-4-5-18-41(39)33-42)34-45(36-46)47-23-14-24-52-51-22-9-13-28-60(51)66-61(47)52/h1-38H
InChIKeyNVNNOOXFSZKYQE-UHFFFAOYSA-N
MW839.01 g/mol
LogP16.21
Rot. Bonds5

About 4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine

4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine (PubChem CID 171584220) has the molecular formula C63H38N2O and a molecular weight of 839.01 g/mol. Its IUPAC name is 4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine.

Molecular Properties

Compound Name4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine
PubChem CID171584220
Molecular FormulaC63H38N2O
Molecular Weight839.01 g/mol
Exact Mass838.30
IUPAC Name4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccc5ccccc5c4)cc(-c4cccc5c4oc4ccccc45)c3)cc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C63H38N2O/c1-2-16-40(17-3-1)62-64-58(43-31-32-57-53(37-43)50-21-8-12-27-56(50)63(57)54-25-10-6-19-48(54)49-20-7-11-26-55(49)63)38-59(65-62)46-35-44(42-30-29-39-15-4-5-18-41(39)33-42)34-45(36-46)47-23-14-24-52-51-22-9-13-28-60(51)66-61(47)52/h1-38H
InChIKeyNVNNOOXFSZKYQE-UHFFFAOYSA-N
XLogP16.21
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.01
LogP ≤ 516.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine
CID 171582649
4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171583085
4-(4-dibenzofuran-4-ylphenyl)-6-[3-(9,9-diphenylfluoren-3-yl)-5-phenylphenyl]-2-phenylpyrimidine
CID 171601945
4-dibenzofuran-4-yl-2-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-ylpyrimidine
CID 153252602
4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583506
4-dibenzofuran-4-yl-6-[3-(9,9-diphenylfluoren-3-yl)-5-phenylphenyl]-2-phenylpyrimidine
CID 171602202
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 171584288
4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 171583334
4-(3-dibenzofuran-4-ylphenyl)-2-naphthalen-2-yl-6-(4-phenylphenyl)pyrimidine
CID 130465796
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-naphthalen-2-ylpyrimidine
CID 171602480
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585086
4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 121460850

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine?
The IUPAC name of 4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine (CID 171584220) is 4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine.
What is the SMILES notation for 4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine?
The canonical SMILES for 4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine is c1ccc(-c2nc(-c3cc(-c4ccc5ccccc5c4)cc(-c4cccc5c4oc4ccccc45)c3)cc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1.
What is the InChIKey of 4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine?
The InChIKey is NVNNOOXFSZKYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38N2O/c1-2-16-40(17-3-1)62-64-58(43-31-32-57-53(37-43)50-21-8-12-27-56(50)63(57)54-25-10-6-19-48(54)49-20-7-11-26-55(49)63)38-59(65-62)46-35-44(42-30-29-39-15-4-5-18-41(39)33-42)34-45(36-46)47-23-14-24-52-51-22-9-13-28-60(51)66-61(47)52/h1-38H.
What are the key properties of 4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine?
4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine has a molecular weight of 839.01 g/mol, XLogP of 16.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine is sourced from PubChem (CID 171584220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).