4-[7-(2,6-diphenylpyrimidin-4-yl)-9-fluoro-9-methylfluoren-2-yl]-2,6-diphenylpyrimidine

C46H31FN4 — CID 135247148

IUPAC4-[7-(2,6-diphenylpyrimidin-4-yl)-9-fluoro-9-methylfluoren-2-yl]-2,6-diphenylpyrimidine
SMILESCC1(F)c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C46H31FN4/c1-46(47)38-26-34(42-28-40(30-14-6-2-7-15-30)48-44(50-42)32-18-10-4-11-19-32)22-24-36(38)37-25-23-35(27-39(37)46)43-29-41(31-16-8-3-9-17-31)49-45(51-43)33-20-12-5-13-21-33/h2-29H,1H3
InChIKeyIAEOQOLXMJEUKF-UHFFFAOYSA-N
MW658.78 g/mol
LogP11.48
Rot. Bonds6

About 4-[7-(2,6-diphenylpyrimidin-4-yl)-9-fluoro-9-methylfluoren-2-yl]-2,6-diphenylpyrimidine

4-[7-(2,6-diphenylpyrimidin-4-yl)-9-fluoro-9-methylfluoren-2-yl]-2,6-diphenylpyrimidine (PubChem CID 135247148) has the molecular formula C46H31FN4 and a molecular weight of 658.78 g/mol. Its IUPAC name is 4-[7-(2,6-diphenylpyrimidin-4-yl)-9-fluoro-9-methylfluoren-2-yl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[7-(2,6-diphenylpyrimidin-4-yl)-9-fluoro-9-methylfluoren-2-yl]-2,6-diphenylpyrimidine
PubChem CID135247148
Molecular FormulaC46H31FN4
Molecular Weight658.78 g/mol
Exact Mass658.25
IUPAC Name4-[7-(2,6-diphenylpyrimidin-4-yl)-9-fluoro-9-methylfluoren-2-yl]-2,6-diphenylpyrimidine
SMILESCC1(F)c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C46H31FN4/c1-46(47)38-26-34(42-28-40(30-14-6-2-7-15-30)48-44(50-42)32-18-10-4-11-19-32)22-24-36(38)37-25-23-35(27-39(37)46)43-29-41(31-16-8-3-9-17-31)49-45(51-43)33-20-12-5-13-21-33/h2-29H,1H3
InChIKeyIAEOQOLXMJEUKF-UHFFFAOYSA-N
XLogP11.48
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.78
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(2,6-diphenylpyrimidin-4-yl)-9-fluoro-9-methylfluoren-2-yl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[7-(2,6-diphenylpyrimidin-4-yl)-9-fluoro-9-methylfluoren-2-yl]-2,6-diphenylpyrimidine (CID 135247148) is 4-[7-(2,6-diphenylpyrimidin-4-yl)-9-fluoro-9-methylfluoren-2-yl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[7-(2,6-diphenylpyrimidin-4-yl)-9-fluoro-9-methylfluoren-2-yl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[7-(2,6-diphenylpyrimidin-4-yl)-9-fluoro-9-methylfluoren-2-yl]-2,6-diphenylpyrimidine is CC1(F)c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc21.
What is the InChIKey of 4-[7-(2,6-diphenylpyrimidin-4-yl)-9-fluoro-9-methylfluoren-2-yl]-2,6-diphenylpyrimidine?
The InChIKey is IAEOQOLXMJEUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31FN4/c1-46(47)38-26-34(42-28-40(30-14-6-2-7-15-30)48-44(50-42)32-18-10-4-11-19-32)22-24-36(38)37-25-23-35(27-39(37)46)43-29-41(31-16-8-3-9-17-31)49-45(51-43)33-20-12-5-13-21-33/h2-29H,1H3.
What are the key properties of 4-[7-(2,6-diphenylpyrimidin-4-yl)-9-fluoro-9-methylfluoren-2-yl]-2,6-diphenylpyrimidine?
4-[7-(2,6-diphenylpyrimidin-4-yl)-9-fluoro-9-methylfluoren-2-yl]-2,6-diphenylpyrimidine has a molecular weight of 658.78 g/mol, XLogP of 11.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2,6-diphenylpyrimidin-4-yl)-9-fluoro-9-methylfluoren-2-yl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 135247148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).