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

C57H36F2N4 — CID 134271873

IUPAC2-[9,9-difluoro-7-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]fluoren-2-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESFC1(F)c2cc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5ccccc5)cc4)n3)ccc2-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5ccccc5)cc4)n3)cc21
InChIInChI=1S/C57H36F2N4/c58-57(59)49-33-45(55-60-51(41-17-9-3-10-18-41)35-53(62-55)43-25-21-39(22-26-43)37-13-5-1-6-14-37)29-31-47(49)48-32-30-46(34-50(48)57)56-61-52(42-19-11-4-12-20-42)36-54(63-56)44-27-23-40(24-28-44)38-15-7-2-8-16-38/h1-36H
InChIKeyQACNAPIFHSNXIG-UHFFFAOYSA-N
MW814.94 g/mol
LogP14.72
Rot. Bonds8

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

2-[9,9-difluoro-7-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]fluoren-2-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 134271873) has the molecular formula C57H36F2N4 and a molecular weight of 814.94 g/mol. Its IUPAC name is 2-[9,9-difluoro-7-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]fluoren-2-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[9,9-difluoro-7-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]fluoren-2-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
PubChem CID134271873
Molecular FormulaC57H36F2N4
Molecular Weight814.94 g/mol
Exact Mass814.29
IUPAC Name2-[9,9-difluoro-7-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]fluoren-2-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESFC1(F)c2cc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5ccccc5)cc4)n3)ccc2-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5ccccc5)cc4)n3)cc21
InChIInChI=1S/C57H36F2N4/c58-57(59)49-33-45(55-60-51(41-17-9-3-10-18-41)35-53(62-55)43-25-21-39(22-26-43)37-13-5-1-6-14-37)29-31-47(49)48-32-30-46(34-50(48)57)56-61-52(42-19-11-4-12-20-42)36-54(63-56)44-27-23-40(24-28-44)38-15-7-2-8-16-38/h1-36H
InChIKeyQACNAPIFHSNXIG-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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Frequently Asked Questions

What is the IUPAC name of 2-[9,9-difluoro-7-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]fluoren-2-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 2-[9,9-difluoro-7-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]fluoren-2-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine (CID 134271873) is 2-[9,9-difluoro-7-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]fluoren-2-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 2-[9,9-difluoro-7-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]fluoren-2-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 2-[9,9-difluoro-7-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]fluoren-2-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine is FC1(F)c2cc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5ccccc5)cc4)n3)ccc2-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5ccccc5)cc4)n3)cc21.
What is the InChIKey of 2-[9,9-difluoro-7-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]fluoren-2-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is QACNAPIFHSNXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36F2N4/c58-57(59)49-33-45(55-60-51(41-17-9-3-10-18-41)35-53(62-55)43-25-21-39(22-26-43)37-13-5-1-6-14-37)29-31-47(49)48-32-30-46(34-50(48)57)56-61-52(42-19-11-4-12-20-42)36-54(63-56)44-27-23-40(24-28-44)38-15-7-2-8-16-38/h1-36H.
What are the key properties of 2-[9,9-difluoro-7-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]fluoren-2-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine?
2-[9,9-difluoro-7-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]fluoren-2-yl]-4-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 2-[9,9-difluoro-7-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]fluoren-2-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 134271873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).