2-[6-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-dinaphthalen-1-ylpyrimidine

C61H36F2N4 — CID 134271764

IUPAC2-[6-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-dinaphthalen-1-ylpyrimidine
SMILESFC1(F)c2ccc(-c3nc(-c4cccc5ccccc45)cc(-c4cccc5ccccc45)n3)cc2-c2cc(-c3nc(-c4cccc5ccccc45)cc(-c4cccc5ccccc45)n3)ccc21
InChIInChI=1S/C61H36F2N4/c62-61(63)53-31-29-41(59-64-55(47-25-9-17-37-13-1-5-21-43(37)47)35-56(65-59)48-26-10-18-38-14-2-6-22-44(38)48)33-51(53)52-34-42(30-32-54(52)61)60-66-57(49-27-11-19-39-15-3-7-23-45(39)49)36-58(67-60)50-28-12-20-40-16-4-8-24-46(40)50/h1-36H
InChIKeyZEFBHQZJXZMRSM-UHFFFAOYSA-N
MW862.98 g/mol
LogP16.00
Rot. Bonds6

About 2-[6-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-dinaphthalen-1-ylpyrimidine

2-[6-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-dinaphthalen-1-ylpyrimidine (PubChem CID 134271764) has the molecular formula C61H36F2N4 and a molecular weight of 862.98 g/mol. Its IUPAC name is 2-[6-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-dinaphthalen-1-ylpyrimidine.

Molecular Properties

Compound Name2-[6-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-dinaphthalen-1-ylpyrimidine
PubChem CID134271764
Molecular FormulaC61H36F2N4
Molecular Weight862.98 g/mol
Exact Mass862.29
IUPAC Name2-[6-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-dinaphthalen-1-ylpyrimidine
SMILESFC1(F)c2ccc(-c3nc(-c4cccc5ccccc45)cc(-c4cccc5ccccc45)n3)cc2-c2cc(-c3nc(-c4cccc5ccccc45)cc(-c4cccc5ccccc45)n3)ccc21
InChIInChI=1S/C61H36F2N4/c62-61(63)53-31-29-41(59-64-55(47-25-9-17-37-13-1-5-21-43(37)47)35-56(65-59)48-26-10-18-38-14-2-6-22-44(38)48)33-51(53)52-34-42(30-32-54(52)61)60-66-57(49-27-11-19-39-15-3-7-23-45(39)49)36-58(67-60)50-28-12-20-40-16-4-8-24-46(40)50/h1-36H
InChIKeyZEFBHQZJXZMRSM-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 2-[6-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-dinaphthalen-1-ylpyrimidine?
The IUPAC name of 2-[6-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-dinaphthalen-1-ylpyrimidine (CID 134271764) is 2-[6-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-dinaphthalen-1-ylpyrimidine.
What is the SMILES notation for 2-[6-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-dinaphthalen-1-ylpyrimidine?
The canonical SMILES for 2-[6-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-dinaphthalen-1-ylpyrimidine is FC1(F)c2ccc(-c3nc(-c4cccc5ccccc45)cc(-c4cccc5ccccc45)n3)cc2-c2cc(-c3nc(-c4cccc5ccccc45)cc(-c4cccc5ccccc45)n3)ccc21.
What is the InChIKey of 2-[6-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-dinaphthalen-1-ylpyrimidine?
The InChIKey is ZEFBHQZJXZMRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H36F2N4/c62-61(63)53-31-29-41(59-64-55(47-25-9-17-37-13-1-5-21-43(37)47)35-56(65-59)48-26-10-18-38-14-2-6-22-44(38)48)33-51(53)52-34-42(30-32-54(52)61)60-66-57(49-27-11-19-39-15-3-7-23-45(39)49)36-58(67-60)50-28-12-20-40-16-4-8-24-46(40)50/h1-36H.
What are the key properties of 2-[6-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-dinaphthalen-1-ylpyrimidine?
2-[6-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-dinaphthalen-1-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 2-[6-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-dinaphthalen-1-ylpyrimidine is sourced from PubChem (CID 134271764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).