4-dibenzofuran-4-yl-2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-(2,4-diphenylphenyl)pyrimidine

C62H42N2O — CID 167349016

IUPAC4-dibenzofuran-4-yl-2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-(2,4-diphenylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4nc(-c5ccc(-c6ccccc6)cc5-c5ccccc5)cc(-c5cccc6c5oc5ccccc56)n4)cccc32)c2ccccc21
InChIInChI=1S/C62H42N2O/c1-61(2)50-29-12-14-31-52(50)62(53-32-15-13-30-51(53)61)49-28-11-9-24-45(49)58-47(27-18-33-54(58)62)60-63-55(38-56(64-60)46-26-17-25-44-43-23-10-16-34-57(43)65-59(44)46)42-36-35-41(39-19-5-3-6-20-39)37-48(42)40-21-7-4-8-22-40/h3-38H,1-2H3
InChIKeyIWCTZHWLFLTUGZ-UHFFFAOYSA-N
MW831.03 g/mol
LogP15.71
Rot. Bonds5

About 4-dibenzofuran-4-yl-2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-(2,4-diphenylphenyl)pyrimidine

4-dibenzofuran-4-yl-2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-(2,4-diphenylphenyl)pyrimidine (PubChem CID 167349016) has the molecular formula C62H42N2O and a molecular weight of 831.03 g/mol. Its IUPAC name is 4-dibenzofuran-4-yl-2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-(2,4-diphenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-dibenzofuran-4-yl-2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-(2,4-diphenylphenyl)pyrimidine
PubChem CID167349016
Molecular FormulaC62H42N2O
Molecular Weight831.03 g/mol
Exact Mass830.33
IUPAC Name4-dibenzofuran-4-yl-2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-(2,4-diphenylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4nc(-c5ccc(-c6ccccc6)cc5-c5ccccc5)cc(-c5cccc6c5oc5ccccc56)n4)cccc32)c2ccccc21
InChIInChI=1S/C62H42N2O/c1-61(2)50-29-12-14-31-52(50)62(53-32-15-13-30-51(53)61)49-28-11-9-24-45(49)58-47(27-18-33-54(58)62)60-63-55(38-56(64-60)46-26-17-25-44-43-23-10-16-34-57(43)65-59(44)46)42-36-35-41(39-19-5-3-6-20-39)37-48(42)40-21-7-4-8-22-40/h3-38H,1-2H3
InChIKeyIWCTZHWLFLTUGZ-UHFFFAOYSA-N
XLogP15.71
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.03
LogP ≤ 515.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-dibenzofuran-4-yl-4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-(2,4-diphenylphenyl)-1,3,5-triazine
CID 167348962
4-dibenzofuran-4-yl-6-(2,4-diphenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 167348949
4-dibenzofuran-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine
CID 146669920
4-dibenzofuran-4-yl-6-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168776863
2-dibenzofuran-4-yl-4-[7-(9,9-dimethylfluoren-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-6-phenyl-1,3,5-triazine
CID 154597002
4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171585452
2-(6'-dibenzofuran-2-yl-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 147435400
4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171582882
4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-2-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 146661262
2-dibenzofuran-4-yl-4-(3,5-diphenylphenyl)-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]-4-yl-1,3,5-triazine
CID 153288093
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]-2-ylpyrimidine
CID 146969373
2-dibenzofuran-4-yl-4-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166025643

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-4-yl-2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-(2,4-diphenylphenyl)pyrimidine?
The IUPAC name of 4-dibenzofuran-4-yl-2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-(2,4-diphenylphenyl)pyrimidine (CID 167349016) is 4-dibenzofuran-4-yl-2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-(2,4-diphenylphenyl)pyrimidine.
What is the SMILES notation for 4-dibenzofuran-4-yl-2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-(2,4-diphenylphenyl)pyrimidine?
The canonical SMILES for 4-dibenzofuran-4-yl-2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-(2,4-diphenylphenyl)pyrimidine is CC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4nc(-c5ccc(-c6ccccc6)cc5-c5ccccc5)cc(-c5cccc6c5oc5ccccc56)n4)cccc32)c2ccccc21.
What is the InChIKey of 4-dibenzofuran-4-yl-2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-(2,4-diphenylphenyl)pyrimidine?
The InChIKey is IWCTZHWLFLTUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N2O/c1-61(2)50-29-12-14-31-52(50)62(53-32-15-13-30-51(53)61)49-28-11-9-24-45(49)58-47(27-18-33-54(58)62)60-63-55(38-56(64-60)46-26-17-25-44-43-23-10-16-34-57(43)65-59(44)46)42-36-35-41(39-19-5-3-6-20-39)37-48(42)40-21-7-4-8-22-40/h3-38H,1-2H3.
What are the key properties of 4-dibenzofuran-4-yl-2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-(2,4-diphenylphenyl)pyrimidine?
4-dibenzofuran-4-yl-2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-(2,4-diphenylphenyl)pyrimidine has a molecular weight of 831.03 g/mol, XLogP of 15.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-4-yl-2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-(2,4-diphenylphenyl)pyrimidine is sourced from PubChem (CID 167349016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).