4-(4-dibenzofuran-4-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine

C54H36N2O — CID 171603888

IUPAC4-(4-dibenzofuran-4-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2cccc(-c3cccc(-c4cc(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)nc(-c5ccccc5)n4)c3)c21
InChIInChI=1S/C54H36N2O/c1-54(40-19-6-3-7-20-40)47-27-10-8-21-43(47)45-25-13-23-41(51(45)54)38-17-12-18-39(33-38)49-34-48(55-53(56-49)37-15-4-2-5-16-37)36-31-29-35(30-32-36)42-24-14-26-46-44-22-9-11-28-50(44)57-52(42)46/h2-34H,1H3
InChIKeyTVMNVSITUIZFRK-UHFFFAOYSA-N
MW728.90 g/mol
LogP14.05
Rot. Bonds6

About 4-(4-dibenzofuran-4-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine

4-(4-dibenzofuran-4-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171603888) has the molecular formula C54H36N2O and a molecular weight of 728.90 g/mol. Its IUPAC name is 4-(4-dibenzofuran-4-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(4-dibenzofuran-4-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
PubChem CID171603888
Molecular FormulaC54H36N2O
Molecular Weight728.90 g/mol
Exact Mass728.28
IUPAC Name4-(4-dibenzofuran-4-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2cccc(-c3cccc(-c4cc(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)nc(-c5ccccc5)n4)c3)c21
InChIInChI=1S/C54H36N2O/c1-54(40-19-6-3-7-20-40)47-27-10-8-21-43(47)45-25-13-23-41(51(45)54)38-17-12-18-39(33-38)49-34-48(55-53(56-49)37-15-4-2-5-16-37)36-31-29-35(30-32-36)42-24-14-26-46-44-22-9-11-28-50(44)57-52(42)46/h2-34H,1H3
InChIKeyTVMNVSITUIZFRK-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-4-ylphenyl)-6-[3-[4-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 171601900
4-(4-dibenzofuran-4-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine
CID 171601974
4-dibenzofuran-2-yl-6-[3-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171602430
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenylpyrimidine
CID 171585448
4-[3-dibenzofuran-4-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171584672
4-(3-dibenzofuran-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171603283
4-dibenzofuran-2-yl-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine
CID 171602426
4-(3-dibenzofuran-4-ylphenyl)-2-phenyl-6-[4-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171601858
4-(2-dibenzofuran-4-ylphenyl)-6-[3-[4-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 171603424
4-(4-dibenzofuran-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine
CID 171602158
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-naphthalen-2-ylpyrimidine
CID 171602480
4-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602022

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzofuran-4-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-(4-dibenzofuran-4-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine (CID 171603888) is 4-(4-dibenzofuran-4-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-(4-dibenzofuran-4-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-(4-dibenzofuran-4-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine is CC1(c2ccccc2)c2ccccc2-c2cccc(-c3cccc(-c4cc(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)nc(-c5ccccc5)n4)c3)c21.
What is the InChIKey of 4-(4-dibenzofuran-4-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine?
The InChIKey is TVMNVSITUIZFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2O/c1-54(40-19-6-3-7-20-40)47-27-10-8-21-43(47)45-25-13-23-41(51(45)54)38-17-12-18-39(33-38)49-34-48(55-53(56-49)37-15-4-2-5-16-37)36-31-29-35(30-32-36)42-24-14-26-46-44-22-9-11-28-50(44)57-52(42)46/h2-34H,1H3.
What are the key properties of 4-(4-dibenzofuran-4-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine?
4-(4-dibenzofuran-4-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-1-yl)phenyl]-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-(4-dibenzofuran-4-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171603888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).