4-[4-[7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-2,6-diphenylpyrimidine

C57H36F2N4 — CID 134271869

IUPAC4-[4-[7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-2,6-diphenylpyrimidine
SMILESFC1(F)c2cc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc2-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc21
InChIInChI=1S/C57H36F2N4/c58-57(59)49-33-45(37-21-25-41(26-22-37)53-35-51(39-13-5-1-6-14-39)60-55(62-53)43-17-9-3-10-18-43)29-31-47(49)48-32-30-46(34-50(48)57)38-23-27-42(28-24-38)54-36-52(40-15-7-2-8-16-40)61-56(63-54)44-19-11-4-12-20-44/h1-36H
InChIKeyTYRMPSWNNQRDQV-UHFFFAOYSA-N
MW814.94 g/mol
LogP14.72
Rot. Bonds8

About 4-[4-[7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-2,6-diphenylpyrimidine

4-[4-[7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-2,6-diphenylpyrimidine (PubChem CID 134271869) has the molecular formula C57H36F2N4 and a molecular weight of 814.94 g/mol. Its IUPAC name is 4-[4-[7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[4-[7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-2,6-diphenylpyrimidine
PubChem CID134271869
Molecular FormulaC57H36F2N4
Molecular Weight814.94 g/mol
Exact Mass814.29
IUPAC Name4-[4-[7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-2,6-diphenylpyrimidine
SMILESFC1(F)c2cc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc2-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc21
InChIInChI=1S/C57H36F2N4/c58-57(59)49-33-45(37-21-25-41(26-22-37)53-35-51(39-13-5-1-6-14-39)60-55(62-53)43-17-9-3-10-18-43)29-31-47(49)48-32-30-46(34-50(48)57)38-23-27-42(28-24-38)54-36-52(40-15-7-2-8-16-40)61-56(63-54)44-19-11-4-12-20-44/h1-36H
InChIKeyTYRMPSWNNQRDQV-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 4-[4-[7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[4-[7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-2,6-diphenylpyrimidine (CID 134271869) is 4-[4-[7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[4-[7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[4-[7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-2,6-diphenylpyrimidine is FC1(F)c2cc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc2-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc21.
What is the InChIKey of 4-[4-[7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-2,6-diphenylpyrimidine?
The InChIKey is TYRMPSWNNQRDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36F2N4/c58-57(59)49-33-45(37-21-25-41(26-22-37)53-35-51(39-13-5-1-6-14-39)60-55(62-53)43-17-9-3-10-18-43)29-31-47(49)48-32-30-46(34-50(48)57)38-23-27-42(28-24-38)54-36-52(40-15-7-2-8-16-40)61-56(63-54)44-19-11-4-12-20-44/h1-36H.
What are the key properties of 4-[4-[7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-2,6-diphenylpyrimidine?
4-[4-[7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-2,6-diphenylpyrimidine 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-[4-[7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 134271869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).