4-(3-dibenzofuran-1-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine

C53H36N2O — CID 171583008

IUPAC4-(3-dibenzofuran-1-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4cc(-c5ccccc5)cc(-c5cccc6oc7ccccc7c56)c4)nc(-c4cccc5ccccc45)n3)cc21
InChIInChI=1S/C53H36N2O/c1-53(2)45-23-10-8-19-41(45)42-27-26-35(31-46(42)53)47-32-48(55-52(54-47)43-22-12-17-34-16-6-7-18-39(34)43)38-29-36(33-14-4-3-5-15-33)28-37(30-38)40-21-13-25-50-51(40)44-20-9-11-24-49(44)56-50/h3-32H,1-2H3
InChIKeyHJPVPHFZXOTFBL-UHFFFAOYSA-N
MW716.88 g/mol
LogP14.17
Rot. Bonds5

About 4-(3-dibenzofuran-1-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine

4-(3-dibenzofuran-1-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine (PubChem CID 171583008) has the molecular formula C53H36N2O and a molecular weight of 716.88 g/mol. Its IUPAC name is 4-(3-dibenzofuran-1-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzofuran-1-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine
PubChem CID171583008
Molecular FormulaC53H36N2O
Molecular Weight716.88 g/mol
Exact Mass716.28
IUPAC Name4-(3-dibenzofuran-1-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4cc(-c5ccccc5)cc(-c5cccc6oc7ccccc7c56)c4)nc(-c4cccc5ccccc45)n3)cc21
InChIInChI=1S/C53H36N2O/c1-53(2)45-23-10-8-19-41(45)42-27-26-35(31-46(42)53)47-32-48(55-52(54-47)43-22-12-17-34-16-6-7-18-39(34)43)38-29-36(33-14-4-3-5-15-33)28-37(30-38)40-21-13-25-50-51(40)44-20-9-11-24-49(44)56-50/h3-32H,1-2H3
InChIKeyHJPVPHFZXOTFBL-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

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Related Compounds

2-(9,9-dimethylfluoren-2-yl)-4-naphthalen-1-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 170681249
4-[3-dibenzofuran-2-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine
CID 171583328
4-[3-dibenzofuran-1-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine
CID 171583574
4-(3-dibenzofuran-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171585138
4-(9,9-dimethylfluoren-2-yl)-6-(3-naphtho[1,2-b][1]benzofuran-6-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171585610
4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-1-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-3-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine
CID 159119029
4-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584829
4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171583039
2-(4-dibenzofuran-1-ylphenyl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146649093
4-dibenzofuran-1-yl-2-[8-[3-(9,9-dimethylfluoren-2-yl)phenyl]dibenzofuran-1-yl]-6-phenylpyrimidine
CID 176917153
2-(9,9-dimethylfluoren-2-yl)-4-(3,5-diphenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 170681152
1-(9,9-dimethylfluoren-2-yl)dibenzofuran
CID 135131462

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzofuran-1-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine?
The IUPAC name of 4-(3-dibenzofuran-1-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine (CID 171583008) is 4-(3-dibenzofuran-1-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine.
What is the SMILES notation for 4-(3-dibenzofuran-1-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine?
The canonical SMILES for 4-(3-dibenzofuran-1-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4cc(-c5ccccc5)cc(-c5cccc6oc7ccccc7c56)c4)nc(-c4cccc5ccccc45)n3)cc21.
What is the InChIKey of 4-(3-dibenzofuran-1-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine?
The InChIKey is HJPVPHFZXOTFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2O/c1-53(2)45-23-10-8-19-41(45)42-27-26-35(31-46(42)53)47-32-48(55-52(54-47)43-22-12-17-34-16-6-7-18-39(34)43)38-29-36(33-14-4-3-5-15-33)28-37(30-38)40-21-13-25-50-51(40)44-20-9-11-24-49(44)56-50/h3-32H,1-2H3.
What are the key properties of 4-(3-dibenzofuran-1-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine?
4-(3-dibenzofuran-1-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine 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-(3-dibenzofuran-1-yl-5-phenylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine is sourced from PubChem (CID 171583008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).