1,3-dibromo-5-tert-butyl-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene

C21H22Br4N2 — CID 71349692

IUPAC1,3-dibromo-5-tert-butyl-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene
SMILESCC(C)(C)c1cc(Br)c(C(=[N+]=[N-])c2c(Br)cc(C(C)(C)C)cc2Br)c(Br)c1
InChIInChI=1S/C21H22Br4N2/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
InChIKeyXIUOJSITQQEKNC-UHFFFAOYSA-N
MW622.04 g/mol
LogP8.40
Rot. Bonds2

About 1,3-dibromo-5-tert-butyl-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene

1,3-dibromo-5-tert-butyl-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene (PubChem CID 71349692) has the molecular formula C21H22Br4N2 and a molecular weight of 622.04 g/mol. Its IUPAC name is 1,3-dibromo-5-tert-butyl-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene.

Molecular Properties

Compound Name1,3-dibromo-5-tert-butyl-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene
PubChem CID71349692
Molecular FormulaC21H22Br4N2
Molecular Weight622.04 g/mol
Exact Mass617.85
IUPAC Name1,3-dibromo-5-tert-butyl-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene
SMILESCC(C)(C)c1cc(Br)c(C(=[N+]=[N-])c2c(Br)cc(C(C)(C)C)cc2Br)c(Br)c1
InChIInChI=1S/C21H22Br4N2/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
InChIKeyXIUOJSITQQEKNC-UHFFFAOYSA-N
XLogP8.40
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.04
LogP ≤ 58.40
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-tert-butyl-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene?
The IUPAC name of 1,3-dibromo-5-tert-butyl-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene (CID 71349692) is 1,3-dibromo-5-tert-butyl-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene.
What is the SMILES notation for 1,3-dibromo-5-tert-butyl-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene?
The canonical SMILES for 1,3-dibromo-5-tert-butyl-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene is CC(C)(C)c1cc(Br)c(C(=[N+]=[N-])c2c(Br)cc(C(C)(C)C)cc2Br)c(Br)c1.
What is the InChIKey of 1,3-dibromo-5-tert-butyl-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene?
The InChIKey is XIUOJSITQQEKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br4N2/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-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene?
1,3-dibromo-5-tert-butyl-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene has a molecular weight of 622.04 g/mol, XLogP of 8.40, 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-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene is sourced from PubChem (CID 71349692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).