4-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine

C54H36N2O — CID 171603989

IUPAC4-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4cccc(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)c4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C54H36N2O/c1-54(42-17-6-3-7-18-42)47-21-10-8-19-43(47)44-29-27-41(33-48(44)54)50-34-49(55-53(56-50)37-13-4-2-5-14-37)40-16-12-15-38(31-40)35-23-25-36(26-24-35)39-28-30-52-46(32-39)45-20-9-11-22-51(45)57-52/h2-34H,1H3
InChIKeyFXNHWIUXACMJFI-UHFFFAOYSA-N
MW728.90 g/mol
LogP14.05
Rot. Bonds6

About 4-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine

4-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine (PubChem CID 171603989) has the molecular formula C54H36N2O and a molecular weight of 728.90 g/mol. Its IUPAC name is 4-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
PubChem CID171603989
Molecular FormulaC54H36N2O
Molecular Weight728.90 g/mol
Exact Mass728.28
IUPAC Name4-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4cccc(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)c4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C54H36N2O/c1-54(42-17-6-3-7-18-42)47-21-10-8-19-43(47)44-29-27-41(33-48(44)54)50-34-49(55-53(56-50)37-13-4-2-5-14-37)40-16-12-15-38(31-40)35-23-25-36(26-24-35)39-28-30-52-46(32-39)45-20-9-11-22-51(45)57-52/h2-34H,1H3
InChIKeyFXNHWIUXACMJFI-UHFFFAOYSA-N
XLogP14.05
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.90
LogP ≤ 514.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-dibenzofuran-2-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171602804
4-(3-dibenzofuran-2-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)-5-phenylphenyl]-2-phenylpyrimidine
CID 171601950
4-(2-dibenzofuran-2-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171602681
4-[4-(3-dibenzofuran-3-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603712
4-[2-(2-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603789
4-dibenzofuran-2-yl-6-[3-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171602430
4-(4-dibenzofuran-3-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603427
4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-[2-(9-methyl-9-phenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171584697
4-dibenzofuran-2-yl-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine
CID 171602426
4-(2-dibenzofuran-2-ylphenyl)-6-[4-[4-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 171602560
4-(4-dibenzofuran-2-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-6-(9-methyl-9-phenylfluoren-2-yl)pyrimidine
CID 171603914
4-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584829

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?
The IUPAC name of 4-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine (CID 171603989) is 4-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine is CC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4cccc(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)c4)nc(-c4ccccc4)n3)cc21.
What is the InChIKey of 4-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?
The InChIKey is FXNHWIUXACMJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2O/c1-54(42-17-6-3-7-18-42)47-21-10-8-19-43(47)44-29-27-41(33-48(44)54)50-34-49(55-53(56-50)37-13-4-2-5-14-37)40-16-12-15-38(31-40)35-23-25-36(26-24-35)39-28-30-52-46(32-39)45-20-9-11-22-51(45)57-52/h2-34H,1H3.
What are the key properties of 4-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?
4-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine has a molecular weight of 728.90 g/mol, XLogP of 14.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171603989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).