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

C21H22Br2I2N2 — CID 102026725

IUPAC1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-diiodophenyl)-diazomethyl]benzene
SMILESCC(C)(C)c1cc(Br)c(C(=[N+]=[N-])c2c(I)cc(C(C)(C)C)cc2I)c(Br)c1
InChIInChI=1S/C21H22Br2I2N2/c1-20(2,3)11-7-13(22)17(14(23)8-11)19(27-26)18-15(24)9-12(10-16(18)25)21(4,5)6/h7-10H,1-6H3
InChIKeyRFYGURYRROKDSN-UHFFFAOYSA-N
MW716.04 g/mol
LogP8.08
Rot. Bonds2

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

1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-diiodophenyl)-diazomethyl]benzene (PubChem CID 102026725) has the molecular formula C21H22Br2I2N2 and a molecular weight of 716.04 g/mol. Its IUPAC name is 1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-diiodophenyl)-diazomethyl]benzene.

Molecular Properties

Compound Name1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-diiodophenyl)-diazomethyl]benzene
PubChem CID102026725
Molecular FormulaC21H22Br2I2N2
Molecular Weight716.04 g/mol
Exact Mass713.82
IUPAC Name1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-diiodophenyl)-diazomethyl]benzene
SMILESCC(C)(C)c1cc(Br)c(C(=[N+]=[N-])c2c(I)cc(C(C)(C)C)cc2I)c(Br)c1
InChIInChI=1S/C21H22Br2I2N2/c1-20(2,3)11-7-13(22)17(14(23)8-11)19(27-26)18-15(24)9-12(10-16(18)25)21(4,5)6/h7-10H,1-6H3
InChIKeyRFYGURYRROKDSN-UHFFFAOYSA-N
XLogP8.08
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.04
LogP ≤ 58.08
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', '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
1,1'-(Diazomethylene)bis(2,6-dibromo-4-tert-butylbenzene)
CID 71349692
Bis(2,6-dibromo-4-methylphenyl)-diazomethane
CID 85701167
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
1,3-Dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-ethynylbenzene
CID 11224960
1-Bromo-5-[(5-bromo-4-tert-butyl-2-iodophenyl)methyl]-2-tert-butyl-4-iodobenzene
CID 12184636
1,3,4-Tribromo-5-tert-butyl-2-[diazo-(2,3,6-tribromo-4-tert-butylphenyl)methyl]benzene
CID 85809516
1,3-Dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene
CID 101154444
1,3,5-Tribromo-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene
CID 101245421

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-diiodophenyl)-diazomethyl]benzene?
The IUPAC name of 1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-diiodophenyl)-diazomethyl]benzene (CID 102026725) is 1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-diiodophenyl)-diazomethyl]benzene.
What is the SMILES notation for 1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-diiodophenyl)-diazomethyl]benzene?
The canonical SMILES for 1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-diiodophenyl)-diazomethyl]benzene is CC(C)(C)c1cc(Br)c(C(=[N+]=[N-])c2c(I)cc(C(C)(C)C)cc2I)c(Br)c1.
What is the InChIKey of 1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-diiodophenyl)-diazomethyl]benzene?
The InChIKey is RFYGURYRROKDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2I2N2/c1-20(2,3)11-7-13(22)17(14(23)8-11)19(27-26)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-5-tert-butyl-2-[(4-tert-butyl-2,6-diiodophenyl)-diazomethyl]benzene?
1,3-dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-diiodophenyl)-diazomethyl]benzene has a molecular weight of 716.04 g/mol, XLogP of 8.08, 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-diiodophenyl)-diazomethyl]benzene is sourced from PubChem (CID 102026725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).