2-[5'-(2,2-dimethylpropyl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-bis(trifluoromethyl)pyrimidine

C36H26F6N2 — CID 91415170

IUPAC2-[5'-(2,2-dimethylpropyl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-bis(trifluoromethyl)pyrimidine
SMILESCC(C)(C)Cc1cccc2c1-c1ccc(-c3nc(C(F)(F)F)cc(C(F)(F)F)n3)cc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C36H26F6N2/c1-33(2,3)19-21-9-8-14-27-31(21)24-16-15-20(32-43-29(35(37,38)39)18-30(44-32)36(40,41)42)17-28(24)34(27)25-12-6-4-10-22(25)23-11-5-7-13-26(23)34/h4-18H,19H2,1-3H3
InChIKeyBYWCLIJIFBCGPF-UHFFFAOYSA-N
MW600.61 g/mol
LogP10.11
Rot. Bonds2

About 2-[5'-(2,2-dimethylpropyl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-bis(trifluoromethyl)pyrimidine

2-[5'-(2,2-dimethylpropyl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-bis(trifluoromethyl)pyrimidine (PubChem CID 91415170) has the molecular formula C36H26F6N2 and a molecular weight of 600.61 g/mol. Its IUPAC name is 2-[5'-(2,2-dimethylpropyl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-bis(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[5'-(2,2-dimethylpropyl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-bis(trifluoromethyl)pyrimidine
PubChem CID91415170
Molecular FormulaC36H26F6N2
Molecular Weight600.61 g/mol
Exact Mass600.20
IUPAC Name2-[5'-(2,2-dimethylpropyl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-bis(trifluoromethyl)pyrimidine
SMILESCC(C)(C)Cc1cccc2c1-c1ccc(-c3nc(C(F)(F)F)cc(C(F)(F)F)n3)cc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C36H26F6N2/c1-33(2,3)19-21-9-8-14-27-31(21)24-16-15-20(32-43-29(35(37,38)39)18-30(44-32)36(40,41)42)17-28(24)34(27)25-12-6-4-10-22(25)23-11-5-7-13-26(23)34/h4-18H,19H2,1-3H3
InChIKeyBYWCLIJIFBCGPF-UHFFFAOYSA-N
XLogP10.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.61
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-Methyl-3-(trifluoromethyl)phenyl)-6-propylpyrimidine-2-carbonitrile
CID 49862471
4-(2,3-dihydro-1H-inden-5-yl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 2823332
2,4-diphenyl-5H-indeno[1,2-d]pyrimidine
CID 1217408
2-[3-(2,6-Dimethyl-pyridin-4-yl)-phenyl]-4-trifluoromethyl-6-(4-trifluoromethyl-phenyl)-pyrimidine
CID 57468863
4,6-Di-p-tolyl-2-phenylpyrimidine
CID 15262345
4,5-Ditert-butyl-2-(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrimidine
CID 14691558
4-(4-Methylphenyl)-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 100981573
2-Phenyl-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine
CID 100981574
2-[4-(1,1-Difluoro-5-phenylpentyl)phenyl]-4,6-dimethylpyrimidine
CID 134954990
4-(4-Fluoro-2-methylphenyl)-2,6-diphenylpyrimidine
CID 138970566
4-(3-Methylphenyl)-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 154708155
4-(Trifluoromethyl)-2,6-bis[4-(trifluoromethyl)phenyl]pyrimidine
CID 154708159

Frequently Asked Questions

What is the IUPAC name of 2-[5'-(2,2-dimethylpropyl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-bis(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[5'-(2,2-dimethylpropyl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-bis(trifluoromethyl)pyrimidine (CID 91415170) is 2-[5'-(2,2-dimethylpropyl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-bis(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[5'-(2,2-dimethylpropyl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-bis(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[5'-(2,2-dimethylpropyl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-bis(trifluoromethyl)pyrimidine is CC(C)(C)Cc1cccc2c1-c1ccc(-c3nc(C(F)(F)F)cc(C(F)(F)F)n3)cc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[5'-(2,2-dimethylpropyl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-bis(trifluoromethyl)pyrimidine?
The InChIKey is BYWCLIJIFBCGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26F6N2/c1-33(2,3)19-21-9-8-14-27-31(21)24-16-15-20(32-43-29(35(37,38)39)18-30(44-32)36(40,41)42)17-28(24)34(27)25-12-6-4-10-22(25)23-11-5-7-13-26(23)34/h4-18H,19H2,1-3H3.
What are the key properties of 2-[5'-(2,2-dimethylpropyl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-bis(trifluoromethyl)pyrimidine?
2-[5'-(2,2-dimethylpropyl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-bis(trifluoromethyl)pyrimidine has a molecular weight of 600.61 g/mol, XLogP of 10.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5'-(2,2-dimethylpropyl)-9,9'-spirobi[fluorene]-2'-yl]-4,6-bis(trifluoromethyl)pyrimidine is sourced from PubChem (CID 91415170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).