4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzofuran-5-yl-5-phenylphenyl)-2-phenylpyrimidine

C53H36N2O — CID 171583445

IUPAC4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzofuran-5-yl-5-phenylphenyl)-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3cc(-c4cc(-c5ccccc5)cc(-c5cc6c7ccccc7oc6c6ccccc56)c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C53H36N2O/c1-53(2)45-25-13-11-23-41(45)50-42(24-15-26-46(50)53)48-32-47(54-52(55-48)34-18-7-4-8-19-34)37-29-35(33-16-5-3-6-17-33)28-36(30-37)43-31-44-39-21-12-14-27-49(39)56-51(44)40-22-10-9-20-38(40)43/h3-32H,1-2H3
InChIKeyWBTWQKWSMZUUMK-UHFFFAOYSA-N
MW716.88 g/mol
LogP14.17
Rot. Bonds5

About 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzofuran-5-yl-5-phenylphenyl)-2-phenylpyrimidine

4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzofuran-5-yl-5-phenylphenyl)-2-phenylpyrimidine (PubChem CID 171583445) has the molecular formula C53H36N2O and a molecular weight of 716.88 g/mol. Its IUPAC name is 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzofuran-5-yl-5-phenylphenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzofuran-5-yl-5-phenylphenyl)-2-phenylpyrimidine
PubChem CID171583445
Molecular FormulaC53H36N2O
Molecular Weight716.88 g/mol
Exact Mass716.28
IUPAC Name4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzofuran-5-yl-5-phenylphenyl)-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3cc(-c4cc(-c5ccccc5)cc(-c5cc6c7ccccc7oc6c6ccccc56)c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C53H36N2O/c1-53(2)45-25-13-11-23-41(45)50-42(24-15-26-46(50)53)48-32-47(54-52(55-48)34-18-7-4-8-19-34)37-29-35(33-16-5-3-6-17-33)28-36(30-37)43-31-44-39-21-12-14-27-49(39)56-51(44)40-22-10-9-20-38(40)43/h3-32H,1-2H3
InChIKeyWBTWQKWSMZUUMK-UHFFFAOYSA-N
XLogP14.17
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzofuran-5-yl-5-phenylphenyl)-2-phenylpyrimidine with MolForge

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Related Compounds

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-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171585452
4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584080
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-dibenzothiophen-2-yl-6-(9,9-dimethylfluoren-4-yl)pyrimidine
CID 171583925
4-(3-dibenzofuran-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171585138
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585086
4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 171583334
4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794009
4-[3-dibenzofuran-4-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2,6-diphenylpyrimidine
CID 176794939
4-[3-dibenzofuran-4-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171584672
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[2-(9,9-dimethyl-4-pyridin-3-ylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171582874
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenylpyrimidine
CID 171585448

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzofuran-5-yl-5-phenylphenyl)-2-phenylpyrimidine?
The IUPAC name of 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzofuran-5-yl-5-phenylphenyl)-2-phenylpyrimidine (CID 171583445) is 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzofuran-5-yl-5-phenylphenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzofuran-5-yl-5-phenylphenyl)-2-phenylpyrimidine?
The canonical SMILES for 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzofuran-5-yl-5-phenylphenyl)-2-phenylpyrimidine is CC1(C)c2ccccc2-c2c(-c3cc(-c4cc(-c5ccccc5)cc(-c5cc6c7ccccc7oc6c6ccccc56)c4)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzofuran-5-yl-5-phenylphenyl)-2-phenylpyrimidine?
The InChIKey is WBTWQKWSMZUUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2O/c1-53(2)45-25-13-11-23-41(45)50-42(24-15-26-46(50)53)48-32-47(54-52(55-48)34-18-7-4-8-19-34)37-29-35(33-16-5-3-6-17-33)28-36(30-37)43-31-44-39-21-12-14-27-49(39)56-51(44)40-22-10-9-20-38(40)43/h3-32H,1-2H3.
What are the key properties of 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzofuran-5-yl-5-phenylphenyl)-2-phenylpyrimidine?
4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzofuran-5-yl-5-phenylphenyl)-2-phenylpyrimidine has a molecular weight of 716.88 g/mol, XLogP of 14.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,9-dimethylfluoren-4-yl)-6-(3-naphtho[1,2-b][1]benzofuran-5-yl-5-phenylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 171583445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).