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

C21H20Br2N2 — CID 11224960

IUPAC1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-ethynylbenzene
SMILESC#Cc1cc(Br)c(C(=[N+]=[N-])c2c(C)cc(C(C)(C)C)cc2C)c(Br)c1
InChIInChI=1S/C21H20Br2N2/c1-7-14-10-16(22)19(17(23)11-14)20(25-24)18-12(2)8-15(9-13(18)3)21(4,5)6/h1,8-11H,2-6H3
InChIKeyHHLFJKWMBDIYEL-UHFFFAOYSA-N
MW460.21 g/mol
LogP6.17
Rot. Bonds2

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

1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-ethynylbenzene (PubChem CID 11224960) has the molecular formula C21H20Br2N2 and a molecular weight of 460.21 g/mol. Its IUPAC name is 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-ethynylbenzene.

Molecular Properties

Compound Name1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-ethynylbenzene
PubChem CID11224960
Molecular FormulaC21H20Br2N2
Molecular Weight460.21 g/mol
Exact Mass458.00
IUPAC Name1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-ethynylbenzene
SMILESC#Cc1cc(Br)c(C(=[N+]=[N-])c2c(C)cc(C(C)(C)C)cc2C)c(Br)c1
InChIInChI=1S/C21H20Br2N2/c1-7-14-10-16(22)19(17(23)11-14)20(25-24)18-12(2)8-15(9-13(18)3)21(4,5)6/h1,8-11H,2-6H3
InChIKeyHHLFJKWMBDIYEL-UHFFFAOYSA-N
XLogP6.17
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.21
LogP ≤ 56.17
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-Dibromo-5-tert-butyl-2-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]benzene
CID 101131946
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-4,5-dimethylphenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 135002094
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
1-Bromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butyl-3-(trifluoromethyl)benzene
CID 101183679

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-ethynylbenzene?
The IUPAC name of 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-ethynylbenzene (CID 11224960) is 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-ethynylbenzene.
What is the SMILES notation for 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-ethynylbenzene?
The canonical SMILES for 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-ethynylbenzene is C#Cc1cc(Br)c(C(=[N+]=[N-])c2c(C)cc(C(C)(C)C)cc2C)c(Br)c1.
What is the InChIKey of 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-ethynylbenzene?
The InChIKey is HHLFJKWMBDIYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br2N2/c1-7-14-10-16(22)19(17(23)11-14)20(25-24)18-12(2)8-15(9-13(18)3)21(4,5)6/h1,8-11H,2-6H3.
What are the key properties of 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-ethynylbenzene?
1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-ethynylbenzene has a molecular weight of 460.21 g/mol, XLogP of 6.17, 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-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-ethynylbenzene is sourced from PubChem (CID 11224960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).