1,3-dibromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butylbenzene

C22H22Br3F3N2 — CID 101131945

IUPAC1,3-dibromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butylbenzene
SMILESCC(C)(C)c1cc(Br)c(C(=[N+]=[N-])c2c(Br)cc(C(C)(C)C)cc2C(F)(F)F)c(Br)c1
InChIInChI=1S/C22H22Br3F3N2/c1-20(2,3)11-7-13(22(26,27)28)17(14(23)8-11)19(30-29)18-15(24)9-12(10-16(18)25)21(4,5)6/h7-10H,1-6H3
InChIKeyVLGXMWIEBBAVLX-UHFFFAOYSA-N
MW611.14 g/mol
LogP8.66
Rot. Bonds2

About 1,3-dibromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butylbenzene

1,3-dibromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butylbenzene (PubChem CID 101131945) has the molecular formula C22H22Br3F3N2 and a molecular weight of 611.14 g/mol. Its IUPAC name is 1,3-dibromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butylbenzene.

Molecular Properties

Compound Name1,3-dibromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butylbenzene
PubChem CID101131945
Molecular FormulaC22H22Br3F3N2
Molecular Weight611.14 g/mol
Exact Mass607.93
IUPAC Name1,3-dibromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butylbenzene
SMILESCC(C)(C)c1cc(Br)c(C(=[N+]=[N-])c2c(Br)cc(C(C)(C)C)cc2C(F)(F)F)c(Br)c1
InChIInChI=1S/C22H22Br3F3N2/c1-20(2,3)11-7-13(22(26,27)28)17(14(23)8-11)19(30-29)18-15(24)9-12(10-16(18)25)21(4,5)6/h7-10H,1-6H3
InChIKeyVLGXMWIEBBAVLX-UHFFFAOYSA-N
XLogP8.66
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.14
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-Bromo-2-[[2-bromo-4-phenyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-phenyl-3-(trifluoromethyl)benzene
CID 86096908
1,3-Dibromo-2-[diazo-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene
CID 90845998
1,3-Dibromo-5-tert-butyl-2-[[4-propan-2-yl-2,6-bis(trifluoromethyl)phenyl]methyl]benzene
CID 91021135
1,3-Dibromo-5-tert-butyl-2-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]benzene
CID 101131946
1,3-dibromo-2-[(E)-diazo-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene
CID 177548885
1,3,5-Tribromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene
CID 11752642
2-cyclohexyl-1-[3,5-dibromo-4-(4-tert-butylphenyl)phenyl]-2,2-difluoro-N-methylethanimine
CID 59157328
2-[3,5-Dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl-trimethylsilane
CID 11261107
1,1'-(Diazomethylene)bis(2,6-dibromo-4-tert-butylbenzene)
CID 71349692
Bis(2,6-dibromo-4-methylphenyl)-diazomethane
CID 85701167
5-Bromo-2-[(4-bromo-2,6-dimethylphenyl)-diazomethyl]-1,3-dimethylbenzene
CID 85813397
(2,6-Dibromo-4-tert-butylphenyl)-[4-propan-2-yl-2,6-bis(trifluoromethyl)phenyl]methanimine
CID 100996747

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butylbenzene?
The IUPAC name of 1,3-dibromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butylbenzene (CID 101131945) is 1,3-dibromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butylbenzene.
What is the SMILES notation for 1,3-dibromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butylbenzene?
The canonical SMILES for 1,3-dibromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butylbenzene is CC(C)(C)c1cc(Br)c(C(=[N+]=[N-])c2c(Br)cc(C(C)(C)C)cc2C(F)(F)F)c(Br)c1.
What is the InChIKey of 1,3-dibromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butylbenzene?
The InChIKey is VLGXMWIEBBAVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Br3F3N2/c1-20(2,3)11-7-13(22(26,27)28)17(14(23)8-11)19(30-29)18-15(24)9-12(10-16(18)25)21(4,5)6/h7-10H,1-6H3.
What are the key properties of 1,3-dibromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butylbenzene?
1,3-dibromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butylbenzene has a molecular weight of 611.14 g/mol, XLogP of 8.66, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butylbenzene is sourced from PubChem (CID 101131945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).