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

C57H36F2N4 — CID 134271867

IUPAC2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-4,6-diphenylpyrimidine
SMILESFC1(F)c2cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)ccc2-c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)cc21
InChIInChI=1S/C57H36F2N4/c58-57(59)49-33-45(37-21-25-43(26-22-37)55-60-51(39-13-5-1-6-14-39)35-52(61-55)40-15-7-2-8-16-40)29-31-47(49)48-32-30-46(34-50(48)57)38-23-27-44(28-24-38)56-62-53(41-17-9-3-10-18-41)36-54(63-56)42-19-11-4-12-20-42/h1-36H
InChIKeyAOKPUPMBPNRODQ-UHFFFAOYSA-N
MW814.94 g/mol
LogP14.72
Rot. Bonds8

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

2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 134271867) has the molecular formula C57H36F2N4 and a molecular weight of 814.94 g/mol. Its IUPAC name is 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-4,6-diphenylpyrimidine
PubChem CID134271867
Molecular FormulaC57H36F2N4
Molecular Weight814.94 g/mol
Exact Mass814.29
IUPAC Name2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-4,6-diphenylpyrimidine
SMILESFC1(F)c2cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)ccc2-c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)cc21
InChIInChI=1S/C57H36F2N4/c58-57(59)49-33-45(37-21-25-43(26-22-37)55-60-51(39-13-5-1-6-14-39)35-52(61-55)40-15-7-2-8-16-40)29-31-47(49)48-32-30-46(34-50(48)57)38-23-27-44(28-24-38)56-62-53(41-17-9-3-10-18-41)36-54(63-56)42-19-11-4-12-20-42/h1-36H
InChIKeyAOKPUPMBPNRODQ-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-4,6-diphenylpyrimidine (CID 134271867) is 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-4,6-diphenylpyrimidine is FC1(F)c2cc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)ccc2-c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)cc21.
What is the InChIKey of 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-4,6-diphenylpyrimidine?
The InChIKey is AOKPUPMBPNRODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36F2N4/c58-57(59)49-33-45(37-21-25-43(26-22-37)55-60-51(39-13-5-1-6-14-39)35-52(61-55)40-15-7-2-8-16-40)29-31-47(49)48-32-30-46(34-50(48)57)38-23-27-44(28-24-38)56-62-53(41-17-9-3-10-18-41)36-54(63-56)42-19-11-4-12-20-42/h1-36H.
What are the key properties of 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-4,6-diphenylpyrimidine?
2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-4,6-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 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-difluorofluoren-2-yl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 134271867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).