bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol)

C100H122F2N4O6 — CID 158218381

IUPACbis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol)
SMILESCC(C)(C)c1c(O)ccc2ccccc12.CC(C)(C)c1c(O)ccc2ccccc12.CC(C)(C)c1c(O)cccc1F.CC(C)(C)c1c(O)cccc1F.CC(C)(C)c1cc(O)cc2ccccc12.CC(C)(C)c1cc(O)cc2ccccc12.Cc1ccc2[nH]ncc2c1C(C)(C)C.Cc1ccc2[nH]ncc2c1C(C)(C)C
InChIInChI=1S/4C14H16O.2C12H16N2.2C10H13FO/c2*1-14(2,3)13-9-11(15)8-10-6-4-5-7-12(10)13;2*1-14(2,3)13-11-7-5-4-6-10(11)8-9-12(13)15;2*1-8-5-6-10-9(7-13-14-10)11(8)12(2,3)4;2*1-10(2,3)9-7(11)5-4-6-8(9)12/h4*4-9,15H,1-3H3;2*5-7H,1-4H3,(H,13,14);2*4-6,12H,1-3H3
InChIKeyGCYFMCVUQHITPM-UHFFFAOYSA-N
MW1514.09 g/mol
LogP27.37
Rot. Bonds

About bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol)

bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol) (PubChem CID 158218381) has the molecular formula C100H122F2N4O6 and a molecular weight of 1514.09 g/mol. Its IUPAC name is bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol).

Molecular Properties

Compound Namebis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol)
PubChem CID158218381
Molecular FormulaC100H122F2N4O6
Molecular Weight1514.09 g/mol
Exact Mass1512.93
IUPAC Namebis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol)
SMILESCC(C)(C)c1c(O)ccc2ccccc12.CC(C)(C)c1c(O)ccc2ccccc12.CC(C)(C)c1c(O)cccc1F.CC(C)(C)c1c(O)cccc1F.CC(C)(C)c1cc(O)cc2ccccc12.CC(C)(C)c1cc(O)cc2ccccc12.Cc1ccc2[nH]ncc2c1C(C)(C)C.Cc1ccc2[nH]ncc2c1C(C)(C)C
InChIInChI=1S/4C14H16O.2C12H16N2.2C10H13FO/c2*1-14(2,3)13-9-11(15)8-10-6-4-5-7-12(10)13;2*1-14(2,3)13-11-7-5-4-6-10(11)8-9-12(13)15;2*1-8-5-6-10-9(7-13-14-10)11(8)12(2,3)4;2*1-10(2,3)9-7(11)5-4-6-8(9)12/h4*4-9,15H,1-3H3;2*5-7H,1-4H3,(H,13,14);2*4-6,12H,1-3H3
InChIKeyGCYFMCVUQHITPM-UHFFFAOYSA-N
XLogP27.37
TPSA178.74 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001514.09
LogP ≤ 527.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-[amino-[6-(3,5-difluorophenyl)indazol-1-yl]amino]-1H-indazol-6-yl]phenol
CID 136386007
1-tert-butyl-2-fluorobenzene;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol;1-tert-butyl-2-(trifluoromethyl)benzene;methane
CID 158020046
2-fluoro-4-[5-[(4-methyl-1H-indazol-5-yl)methyl]-1H-pyrazol-3-yl]phenol
CID 159407069
1-tert-butyl-2-fluorobenzene;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol;1-tert-butyl-2-(trifluoromethyl)benzene
CID 159542368
2-(3,5-difluorophenyl)-N'-hydroxy-3-(1H-indazol-6-yl)-5-propylbenzenecarboximidamide;N'-hydroxy-3-(1H-indazol-5-yl)-2-(2-methoxy-5-methylphenyl)-5-(trifluoromethyl)benzenecarboximidamide
CID 160422917
3-(1H-indazol-5-yl)-2-naphthalen-1-yl-5-(trifluoromethyl)benzene-1,4-diol
CID 175377323
4-[1-(7-tert-butyl-6-methyl-1H-indazol-5-yl)-2-methylpropan-2-yl]naphthalen-2-ol
CID 134386247
4-tert-butyl-7-[2-methyl-2-(5-methyl-1H-indazol-4-yl)propyl]naphthalen-2-ol
CID 138507159
8-[2-methyl-2-(5-methyl-1H-indazol-4-yl)propyl]-4-propan-2-ylnaphthalen-2-ol
CID 138507171
4-methyl-3-[2-(6-methyl-1H-indazol-5-yl)propyl]phenol
CID 145283840
2-tert-butyl-3,4-difluorophenol;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol
CID 157148218
2-tert-butyl-3-fluorophenol;1-tert-butyl-2-methylbenzene;4-tert-butyl-5-methyl-1H-indazole;3-tert-butyl-4-methylphenol;4-tert-butylnaphthalen-2-ol;methane
CID 157242771

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol)?
The IUPAC name of bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol) (CID 158218381) is bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol).
What is the SMILES notation for bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol)?
The canonical SMILES for bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol) is CC(C)(C)c1c(O)ccc2ccccc12.CC(C)(C)c1c(O)ccc2ccccc12.CC(C)(C)c1c(O)cccc1F.CC(C)(C)c1c(O)cccc1F.CC(C)(C)c1cc(O)cc2ccccc12.CC(C)(C)c1cc(O)cc2ccccc12.Cc1ccc2[nH]ncc2c1C(C)(C)C.Cc1ccc2[nH]ncc2c1C(C)(C)C.
What is the InChIKey of bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol)?
The InChIKey is GCYFMCVUQHITPM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C14H16O.2C12H16N2.2C10H13FO/c2*1-14(2,3)13-9-11(15)8-10-6-4-5-7-12(10)13;2*1-14(2,3)13-11-7-5-4-6-10(11)8-9-12(13)15;2*1-8-5-6-10-9(7-13-14-10)11(8)12(2,3)4;2*1-10(2,3)9-7(11)5-4-6-8(9)12/h4*4-9,15H,1-3H3;2*5-7H,1-4H3,(H,13,14);2*4-6,12H,1-3H3.
What are the key properties of bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol)?
bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol) has a molecular weight of 1514.09 g/mol, XLogP of 27.37, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol) is sourced from PubChem (CID 158218381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).