4-(4-dibenzofuran-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine

C62H42N2O — CID 171603366

IUPAC4-(4-dibenzofuran-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3nc(-c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4)cc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)n3)cccc21
InChIInChI=1S/C62H42N2O/c1-61(2)51-24-12-10-22-49(51)59-50(23-15-26-53(59)61)60-63-55(40-30-28-39(29-31-40)41-32-35-48-47-21-11-14-27-57(47)65-58(48)37-41)38-56(64-60)42-33-34-46-45-20-9-13-25-52(45)62(54(46)36-42,43-16-5-3-6-17-43)44-18-7-4-8-19-44/h3-38H,1-2H3
InChIKeyBKEWKUNGGSPGTD-UHFFFAOYSA-N
MW831.03 g/mol
LogP15.71
Rot. Bonds6

About 4-(4-dibenzofuran-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine

4-(4-dibenzofuran-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine (PubChem CID 171603366) has the molecular formula C62H42N2O and a molecular weight of 831.03 g/mol. Its IUPAC name is 4-(4-dibenzofuran-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine.

Molecular Properties

Compound Name4-(4-dibenzofuran-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine
PubChem CID171603366
Molecular FormulaC62H42N2O
Molecular Weight831.03 g/mol
Exact Mass830.33
IUPAC Name4-(4-dibenzofuran-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3nc(-c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4)cc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)n3)cccc21
InChIInChI=1S/C62H42N2O/c1-61(2)51-24-12-10-22-49(51)59-50(23-15-26-53(59)61)60-63-55(40-30-28-39(29-31-40)41-32-35-48-47-21-11-14-27-57(47)65-58(48)37-41)38-56(64-60)42-33-34-46-45-20-9-13-25-52(45)62(54(46)36-42,43-16-5-3-6-17-43)44-18-7-4-8-19-44/h3-38H,1-2H3
InChIKeyBKEWKUNGGSPGTD-UHFFFAOYSA-N
XLogP15.71
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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-3-yl-4,6-diphenylpyrimidine;2-[3-[3-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;2-[3-[3-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;2-[3-[3-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)phenyl]phenyl]-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine;2-[3-[3-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-[3-[3-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(9,9-dimethylfluoren-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 158848714
4-(4-dibenzofuran-2-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9-methyl-9-phenylfluoren-2-yl)pyrimidine
CID 171603914
4-(4-dibenzofuran-3-ylphenyl)-6-[3-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171603135
4-(3-dibenzofuran-3-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine
CID 171603325
2-(2-dibenzofuran-3-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyridine;2-[3-(9,9-dimethylfluoren-2-yl)-9,9-diphenylfluoren-2-yl]-4,6-diphenylpyrimidine;2-[3-(9,9-dimethylfluoren-3-yl)-9,9-diphenylfluoren-2-yl]-4,6-diphenylpyrimidine
CID 159401101
2-(3-dibenzofuran-3-yl-9,9-diphenylfluoren-2-yl)-4,6-diphenylpyrimidine
CID 146367821
4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-(3-phenylphenyl)pyrimidine
CID 171603049
4-[4-(4-dibenzofuran-3-ylnaphthalen-1-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603662
4-dibenzofuran-3-yl-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenylpyrimidine
CID 146495521
4,6-bis(3-dibenzofuran-2-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)pyrimidine
CID 126543799
4-[3-(5-dibenzofuran-3-yltriphenylen-2-yl)phenyl]-2,6-diphenylpyrimidine;4-[3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine;4-[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine;4-[3-[5-(9,9-diphenylfluoren-3-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine;2,4-diphenyl-6-[3-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]phenyl]pyrimidine;2,4-diphenyl-6-[3-[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]phenyl]pyrimidine
CID 159973968
4-(2-dibenzofuran-3-ylphenyl)-6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171601905

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzofuran-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine?
The IUPAC name of 4-(4-dibenzofuran-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine (CID 171603366) is 4-(4-dibenzofuran-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine.
What is the SMILES notation for 4-(4-dibenzofuran-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine?
The canonical SMILES for 4-(4-dibenzofuran-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine is CC1(C)c2ccccc2-c2c(-c3nc(-c4ccc(-c5ccc6c(c5)oc5ccccc56)cc4)cc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)n3)cccc21.
What is the InChIKey of 4-(4-dibenzofuran-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine?
The InChIKey is BKEWKUNGGSPGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N2O/c1-61(2)51-24-12-10-22-49(51)59-50(23-15-26-53(59)61)60-63-55(40-30-28-39(29-31-40)41-32-35-48-47-21-11-14-27-57(47)65-58(48)37-41)38-56(64-60)42-33-34-46-45-20-9-13-25-52(45)62(54(46)36-42,43-16-5-3-6-17-43)44-18-7-4-8-19-44/h3-38H,1-2H3.
What are the key properties of 4-(4-dibenzofuran-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine?
4-(4-dibenzofuran-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine has a molecular weight of 831.03 g/mol, XLogP of 15.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzofuran-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine is sourced from PubChem (CID 171603366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).