1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene

C23H28Br2N2 — CID 101154444

IUPAC1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=[N+]=[N-])c1c(Br)cc(C(C)(C)C)cc1Br
InChIInChI=1S/C23H28Br2N2/c1-13-9-15(22(3,4)5)10-14(2)19(13)21(27-26)20-17(24)11-16(12-18(20)25)23(6,7)8/h9-12H,1-8H3
InChIKeyYQOWAXYYAPYKCQ-UHFFFAOYSA-N
MW492.30 g/mol
LogP7.49
Rot. Bonds2

About 1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene

1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene (PubChem CID 101154444) has the molecular formula C23H28Br2N2 and a molecular weight of 492.30 g/mol. Its IUPAC name is 1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene.

Molecular Properties

Compound Name1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene
PubChem CID101154444
Molecular FormulaC23H28Br2N2
Molecular Weight492.30 g/mol
Exact Mass490.06
IUPAC Name1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=[N+]=[N-])c1c(Br)cc(C(C)(C)C)cc1Br
InChIInChI=1S/C23H28Br2N2/c1-13-9-15(22(3,4)5)10-14(2)19(13)21(27-26)20-17(24)11-16(12-18(20)25)23(6,7)8/h9-12H,1-8H3
InChIKeyYQOWAXYYAPYKCQ-UHFFFAOYSA-N
XLogP7.49
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.30
LogP ≤ 57.49
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

1,3-Dibromo-2-[diazo-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene
CID 90845998
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-[3,5-Dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl-trimethylsilane
CID 11261107
1,3-Dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene
CID 11320654
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
1-(2-bromo-3,6-dimethylphenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 135002302
(2,6-Dibromo-4-tert-butylphenyl)-[4-propan-2-yl-2,6-bis(trifluoromethyl)phenyl]methanimine
CID 100996747
1,3-Dibromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butylbenzene
CID 101131945

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene?
The IUPAC name of 1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene (CID 101154444) is 1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene.
What is the SMILES notation for 1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene?
The canonical SMILES for 1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene is Cc1cc(C(C)(C)C)cc(C)c1C(=[N+]=[N-])c1c(Br)cc(C(C)(C)C)cc1Br.
What is the InChIKey of 1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene?
The InChIKey is YQOWAXYYAPYKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Br2N2/c1-13-9-15(22(3,4)5)10-14(2)19(13)21(27-26)20-17(24)11-16(12-18(20)25)23(6,7)8/h9-12H,1-8H3.
What are the key properties of 1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene?
1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene has a molecular weight of 492.30 g/mol, XLogP of 7.49, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene is sourced from PubChem (CID 101154444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).