4-[9,9-difluoro-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C57H36F2N4 — CID 134271868

IUPAC4-[9,9-difluoro-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESFC1(F)c2cc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C57H36F2N4/c58-57(59)49-33-45(53-35-51(60-55(62-53)43-17-9-3-10-18-43)41-25-21-39(22-26-41)37-13-5-1-6-14-37)29-31-47(49)48-32-30-46(34-50(48)57)54-36-52(61-56(63-54)44-19-11-4-12-20-44)42-27-23-40(24-28-42)38-15-7-2-8-16-38/h1-36H
InChIKeyISXNPUWXFBTEJV-UHFFFAOYSA-N
MW814.94 g/mol
LogP14.72
Rot. Bonds8

About 4-[9,9-difluoro-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[9,9-difluoro-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 134271868) has the molecular formula C57H36F2N4 and a molecular weight of 814.94 g/mol. Its IUPAC name is 4-[9,9-difluoro-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[9,9-difluoro-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
PubChem CID134271868
Molecular FormulaC57H36F2N4
Molecular Weight814.94 g/mol
Exact Mass814.29
IUPAC Name4-[9,9-difluoro-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESFC1(F)c2cc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C57H36F2N4/c58-57(59)49-33-45(53-35-51(60-55(62-53)43-17-9-3-10-18-43)41-25-21-39(22-26-41)37-13-5-1-6-14-37)29-31-47(49)48-32-30-46(34-50(48)57)54-36-52(61-56(63-54)44-19-11-4-12-20-44)42-27-23-40(24-28-42)38-15-7-2-8-16-38/h1-36H
InChIKeyISXNPUWXFBTEJV-UHFFFAOYSA-N
XLogP14.72
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.94
LogP ≤ 514.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2,6-diphenylpyrimidine
CID 134271850
2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-4,6-dinaphthalen-2-ylpyrimidine;4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2,6-dinaphthalen-2-ylpyrimidine;2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine;4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-6-phenyl-2-(4-phenylphenyl)pyrimidine;2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 157165175
4-phenyl-2-[4-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 88557841
2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-4,6-diphenylpyrimidine
CID 134271846
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
2-(9,9-difluoro-7-pyridin-4-ylfluoren-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 134271879
4-(9,9-dimethylfluoren-2-yl)-2,6-diphenylpyrimidine
CID 139366503
4-[7-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)-9,9-difluorofluoren-2-yl]-2,6-diphenylpyrimidine
CID 162601156
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 121450738
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 121450582
4,6-bis(4-phenylphenyl)-2-[4-(2,4,5-triphenylphenyl)phenyl]pyrimidine
CID 175754260
2-(9,9-difluoro-6-pyridin-4-ylfluoren-3-yl)-4,6-diphenylpyrimidine
CID 134271802

Frequently Asked Questions

What is the IUPAC name of 4-[9,9-difluoro-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-[9,9-difluoro-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 134271868) is 4-[9,9-difluoro-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[9,9-difluoro-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[9,9-difluoro-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is FC1(F)c2cc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)cc21.
What is the InChIKey of 4-[9,9-difluoro-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is ISXNPUWXFBTEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36F2N4/c58-57(59)49-33-45(53-35-51(60-55(62-53)43-17-9-3-10-18-43)41-25-21-39(22-26-41)37-13-5-1-6-14-37)29-31-47(49)48-32-30-46(34-50(48)57)54-36-52(61-56(63-54)44-19-11-4-12-20-44)42-27-23-40(24-28-42)38-15-7-2-8-16-38/h1-36H.
What are the key properties of 4-[9,9-difluoro-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
4-[9,9-difluoro-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 814.94 g/mol, XLogP of 14.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9,9-difluoro-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 134271868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).