4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-2,6-dinaphthalen-2-ylpyrimidine

C61H36F2N4 — CID 134271763

IUPAC4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-2,6-dinaphthalen-2-ylpyrimidine
SMILESFC1(F)c2ccc(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccc5ccccc5c4)n3)cc2-c2cc(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccc5ccccc5c4)n3)ccc21
InChIInChI=1S/C61H36F2N4/c62-61(63)53-27-25-47(57-35-55(45-21-17-37-9-1-5-13-41(37)29-45)64-59(66-57)49-23-19-39-11-3-7-15-43(39)31-49)33-51(53)52-34-48(26-28-54(52)61)58-36-56(46-22-18-38-10-2-6-14-42(38)30-46)65-60(67-58)50-24-20-40-12-4-8-16-44(40)32-50/h1-36H
InChIKeyCCKZLIOOYUJBKH-UHFFFAOYSA-N
MW862.98 g/mol
LogP16.00
Rot. Bonds6

About 4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-2,6-dinaphthalen-2-ylpyrimidine

4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-2,6-dinaphthalen-2-ylpyrimidine (PubChem CID 134271763) has the molecular formula C61H36F2N4 and a molecular weight of 862.98 g/mol. Its IUPAC name is 4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-2,6-dinaphthalen-2-ylpyrimidine.

Molecular Properties

Compound Name4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-2,6-dinaphthalen-2-ylpyrimidine
PubChem CID134271763
Molecular FormulaC61H36F2N4
Molecular Weight862.98 g/mol
Exact Mass862.29
IUPAC Name4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-2,6-dinaphthalen-2-ylpyrimidine
SMILESFC1(F)c2ccc(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccc5ccccc5c4)n3)cc2-c2cc(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccc5ccccc5c4)n3)ccc21
InChIInChI=1S/C61H36F2N4/c62-61(63)53-27-25-47(57-35-55(45-21-17-37-9-1-5-13-41(37)29-45)64-59(66-57)49-23-19-39-11-3-7-15-43(39)31-49)33-51(53)52-34-48(26-28-54(52)61)58-36-56(46-22-18-38-10-2-6-14-42(38)30-46)65-60(67-58)50-24-20-40-12-4-8-16-44(40)32-50/h1-36H
InChIKeyCCKZLIOOYUJBKH-UHFFFAOYSA-N
XLogP16.00
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.98
LogP ≤ 516.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-2,6-dinaphthalen-2-ylpyrimidine?
The IUPAC name of 4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-2,6-dinaphthalen-2-ylpyrimidine (CID 134271763) is 4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-2,6-dinaphthalen-2-ylpyrimidine.
What is the SMILES notation for 4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-2,6-dinaphthalen-2-ylpyrimidine?
The canonical SMILES for 4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-2,6-dinaphthalen-2-ylpyrimidine is FC1(F)c2ccc(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccc5ccccc5c4)n3)cc2-c2cc(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccc5ccccc5c4)n3)ccc21.
What is the InChIKey of 4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-2,6-dinaphthalen-2-ylpyrimidine?
The InChIKey is CCKZLIOOYUJBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H36F2N4/c62-61(63)53-27-25-47(57-35-55(45-21-17-37-9-1-5-13-41(37)29-45)64-59(66-57)49-23-19-39-11-3-7-15-43(39)31-49)33-51(53)52-34-48(26-28-54(52)61)58-36-56(46-22-18-38-10-2-6-14-42(38)30-46)65-60(67-58)50-24-20-40-12-4-8-16-44(40)32-50/h1-36H.
What are the key properties of 4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-2,6-dinaphthalen-2-ylpyrimidine?
4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-2,6-dinaphthalen-2-ylpyrimidine has a molecular weight of 862.98 g/mol, XLogP of 16.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-2,6-dinaphthalen-2-ylpyrimidine is sourced from PubChem (CID 134271763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).