4-[3-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]phenyl]-6-dibenzofuran-4-yl-2-phenylpyrimidine

C61H50N2O — CID 171603841

IUPAC4-[3-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]phenyl]-6-dibenzofuran-4-yl-2-phenylpyrimidine
SMILESCC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3ccccc3-c3ccc(-c4cccc(-c5cc(-c6cccc7c6oc6ccccc67)nc(-c6ccccc6)n5)c4)cc32)cc1
InChIInChI=1S/C61H50N2O/c1-59(2,3)43-27-31-45(32-28-43)61(46-33-29-44(30-34-46)60(4,5)6)52-24-12-10-20-47(52)48-35-26-41(37-53(48)61)40-18-14-19-42(36-40)54-38-55(63-58(62-54)39-16-8-7-9-17-39)51-23-15-22-50-49-21-11-13-25-56(49)64-57(50)51/h7-38H,1-6H3
InChIKeyPPVPWBFUQYCSHU-UHFFFAOYSA-N
MW827.08 g/mol
LogP16.00
Rot. Bonds6

About 4-[3-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]phenyl]-6-dibenzofuran-4-yl-2-phenylpyrimidine

4-[3-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]phenyl]-6-dibenzofuran-4-yl-2-phenylpyrimidine (PubChem CID 171603841) has the molecular formula C61H50N2O and a molecular weight of 827.08 g/mol. Its IUPAC name is 4-[3-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]phenyl]-6-dibenzofuran-4-yl-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[3-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]phenyl]-6-dibenzofuran-4-yl-2-phenylpyrimidine
PubChem CID171603841
Molecular FormulaC61H50N2O
Molecular Weight827.08 g/mol
Exact Mass826.39
IUPAC Name4-[3-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]phenyl]-6-dibenzofuran-4-yl-2-phenylpyrimidine
SMILESCC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3ccccc3-c3ccc(-c4cccc(-c5cc(-c6cccc7c6oc6ccccc67)nc(-c6ccccc6)n5)c4)cc32)cc1
InChIInChI=1S/C61H50N2O/c1-59(2,3)43-27-31-45(32-28-43)61(46-33-29-44(30-34-46)60(4,5)6)52-24-12-10-20-47(52)48-35-26-41(37-53(48)61)40-18-14-19-42(36-40)54-38-55(63-58(62-54)39-16-8-7-9-17-39)51-23-15-22-50-49-21-11-13-25-56(49)64-57(50)51/h7-38H,1-6H3
InChIKeyPPVPWBFUQYCSHU-UHFFFAOYSA-N
XLogP16.00
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.08
LogP ≤ 516.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-dibenzofuran-4-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171603443
4-[3-(2-dibenzofuran-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171601926
4-dibenzofuran-4-yl-2-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-ylpyrimidine
CID 146969373
4-(3-dibenzofuran-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171603283
4-(3-dibenzofuran-4-ylphenyl)-2-phenyl-6-[4-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171601858
4-dibenzofuran-4-yl-6-[3-(9,9-diphenylfluoren-3-yl)-5-phenylphenyl]-2-phenylpyrimidine
CID 171602202
4-dibenzofuran-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine
CID 146669920
4-dibenzofuran-4-yl-2-phenyl-6-(5,9,9-triphenylfluoren-2-yl)pyrimidine
CID 171601946
4-dibenzofuran-4-yl-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine
CID 171602380
2-(3-dibenzofuran-4-ylphenyl)-4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine
CID 171602818
4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine
CID 171582649
4-(2-dibenzofuran-2-ylphenyl)-6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603052

Frequently Asked Questions

What is the IUPAC name of 4-[3-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]phenyl]-6-dibenzofuran-4-yl-2-phenylpyrimidine?
The IUPAC name of 4-[3-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]phenyl]-6-dibenzofuran-4-yl-2-phenylpyrimidine (CID 171603841) is 4-[3-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]phenyl]-6-dibenzofuran-4-yl-2-phenylpyrimidine.
What is the SMILES notation for 4-[3-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]phenyl]-6-dibenzofuran-4-yl-2-phenylpyrimidine?
The canonical SMILES for 4-[3-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]phenyl]-6-dibenzofuran-4-yl-2-phenylpyrimidine is CC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3ccccc3-c3ccc(-c4cccc(-c5cc(-c6cccc7c6oc6ccccc67)nc(-c6ccccc6)n5)c4)cc32)cc1.
What is the InChIKey of 4-[3-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]phenyl]-6-dibenzofuran-4-yl-2-phenylpyrimidine?
The InChIKey is PPVPWBFUQYCSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H50N2O/c1-59(2,3)43-27-31-45(32-28-43)61(46-33-29-44(30-34-46)60(4,5)6)52-24-12-10-20-47(52)48-35-26-41(37-53(48)61)40-18-14-19-42(36-40)54-38-55(63-58(62-54)39-16-8-7-9-17-39)51-23-15-22-50-49-21-11-13-25-56(49)64-57(50)51/h7-38H,1-6H3.
What are the key properties of 4-[3-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]phenyl]-6-dibenzofuran-4-yl-2-phenylpyrimidine?
4-[3-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]phenyl]-6-dibenzofuran-4-yl-2-phenylpyrimidine has a molecular weight of 827.08 g/mol, XLogP of 16.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]phenyl]-6-dibenzofuran-4-yl-2-phenylpyrimidine is sourced from PubChem (CID 171603841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).