2-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,3,5-triazine

C44H27F2N5 — CID 134271772

IUPAC2-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,3,5-triazine
SMILESFC1(F)c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C44H27F2N5/c45-44(46)36-23-21-32(42-47-38(28-13-5-1-6-14-28)27-39(48-42)29-15-7-2-8-16-29)25-34(36)35-26-33(22-24-37(35)44)43-50-40(30-17-9-3-10-18-30)49-41(51-43)31-19-11-4-12-20-31/h1-27H
InChIKeyBHAJRJPUWWIKBP-UHFFFAOYSA-N
MW663.73 g/mol
LogP10.78
Rot. Bonds6

About 2-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,3,5-triazine

2-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 134271772) has the molecular formula C44H27F2N5 and a molecular weight of 663.73 g/mol. Its IUPAC name is 2-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID134271772
Molecular FormulaC44H27F2N5
Molecular Weight663.73 g/mol
Exact Mass663.22
IUPAC Name2-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,3,5-triazine
SMILESFC1(F)c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C44H27F2N5/c45-44(46)36-23-21-32(42-47-38(28-13-5-1-6-14-28)27-39(48-42)29-15-7-2-8-16-29)25-34(36)35-26-33(22-24-37(35)44)43-50-40(30-17-9-3-10-18-30)49-41(51-43)31-19-11-4-12-20-31/h1-27H
InChIKeyBHAJRJPUWWIKBP-UHFFFAOYSA-N
XLogP10.78
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.73
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,3,5-triazine (CID 134271772) is 2-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,3,5-triazine is FC1(F)c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21.
What is the InChIKey of 2-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is BHAJRJPUWWIKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27F2N5/c45-44(46)36-23-21-32(42-47-38(28-13-5-1-6-14-28)27-39(48-42)29-15-7-2-8-16-29)25-34(36)35-26-33(22-24-37(35)44)43-50-40(30-17-9-3-10-18-30)49-41(51-43)31-19-11-4-12-20-31/h1-27H.
What are the key properties of 2-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,3,5-triazine?
2-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 663.73 g/mol, XLogP of 10.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 134271772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).