4-[7-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)-9,9-difluorofluoren-2-yl]-2,6-diphenylpyrimidine

C44H29F2N5 — CID 162601156

IUPAC4-[7-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)-9,9-difluorofluoren-2-yl]-2,6-diphenylpyrimidine
SMILESFC1(F)c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-c3nc(-c4ccccc4)nn3Cc3ccccc3)cc21
InChIInChI=1S/C44H29F2N5/c45-44(46)37-25-33(40-27-39(30-15-7-2-8-16-30)47-41(48-40)31-17-9-3-10-18-31)21-23-35(37)36-24-22-34(26-38(36)44)43-49-42(32-19-11-4-12-20-32)50-51(43)28-29-13-5-1-6-14-29/h1-27H,28H2
InChIKeyBDSVDYOSUVYHQU-UHFFFAOYSA-N
MW665.75 g/mol
LogP10.57
Rot. Bonds7

About 4-[7-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)-9,9-difluorofluoren-2-yl]-2,6-diphenylpyrimidine

4-[7-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)-9,9-difluorofluoren-2-yl]-2,6-diphenylpyrimidine (PubChem CID 162601156) has the molecular formula C44H29F2N5 and a molecular weight of 665.75 g/mol. Its IUPAC name is 4-[7-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)-9,9-difluorofluoren-2-yl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[7-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)-9,9-difluorofluoren-2-yl]-2,6-diphenylpyrimidine
PubChem CID162601156
Molecular FormulaC44H29F2N5
Molecular Weight665.75 g/mol
Exact Mass665.24
IUPAC Name4-[7-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)-9,9-difluorofluoren-2-yl]-2,6-diphenylpyrimidine
SMILESFC1(F)c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-c3nc(-c4ccccc4)nn3Cc3ccccc3)cc21
InChIInChI=1S/C44H29F2N5/c45-44(46)37-25-33(40-27-39(30-15-7-2-8-16-30)47-41(48-40)31-17-9-3-10-18-31)21-23-35(37)36-24-22-34(26-38(36)44)43-49-42(32-19-11-4-12-20-32)50-51(43)28-29-13-5-1-6-14-29/h1-27H,28H2
InChIKeyBDSVDYOSUVYHQU-UHFFFAOYSA-N
XLogP10.57
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.75
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[9,9-difluoro-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 134271868
4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2,6-diphenylpyrimidine
CID 134271850
4-(9,9-dimethylfluoren-2-yl)-2,6-diphenylpyrimidine
CID 139366503
2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-4,6-diphenylpyrimidine
CID 134271846
2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-4,6-dinaphthalen-2-ylpyrimidine;4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2,6-dinaphthalen-2-ylpyrimidine;2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine;4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-6-phenyl-2-(4-phenylphenyl)pyrimidine;2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 157165175
4-[9-methyl-7-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]-9-octylfluoren-2-yl]-2-(4-methylphenyl)-6-phenylpyrimidine
CID 123990852
4-phenyl-2-[4-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 88557841
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-5-phenyl-1,3,4-thiadiazole
CID 134271912
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 121450738
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 121450582
2-(9,9-difluoro-7-pyridin-4-ylfluoren-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 134271879
2,4-diphenyl-6-(7,9,9-trimethylfluoren-2-yl)pyrimidine;4,6-diphenyl-2-(7,9,9-trimethylfluoren-2-yl)pyrimidine;4-methyl-2,6-diphenylpyridine;4-(3-methylphenyl)-2,6-diphenylpyridine;4-(4-methylphenyl)-2,6-diphenylpyridine
CID 162061820

Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)-9,9-difluorofluoren-2-yl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[7-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)-9,9-difluorofluoren-2-yl]-2,6-diphenylpyrimidine (CID 162601156) is 4-[7-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)-9,9-difluorofluoren-2-yl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[7-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)-9,9-difluorofluoren-2-yl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[7-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)-9,9-difluorofluoren-2-yl]-2,6-diphenylpyrimidine is FC1(F)c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-c3nc(-c4ccccc4)nn3Cc3ccccc3)cc21.
What is the InChIKey of 4-[7-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)-9,9-difluorofluoren-2-yl]-2,6-diphenylpyrimidine?
The InChIKey is BDSVDYOSUVYHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29F2N5/c45-44(46)37-25-33(40-27-39(30-15-7-2-8-16-30)47-41(48-40)31-17-9-3-10-18-31)21-23-35(37)36-24-22-34(26-38(36)44)43-49-42(32-19-11-4-12-20-32)50-51(43)28-29-13-5-1-6-14-29/h1-27H,28H2.
What are the key properties of 4-[7-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)-9,9-difluorofluoren-2-yl]-2,6-diphenylpyrimidine?
4-[7-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)-9,9-difluorofluoren-2-yl]-2,6-diphenylpyrimidine has a molecular weight of 665.75 g/mol, XLogP of 10.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)-9,9-difluorofluoren-2-yl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 162601156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).