1,3,5-tribromo-2-[diazo-(2,4,6-tribromophenyl)methyl]benzene

C13H4Br6N2 — CID 71350445

IUPAC1,3,5-tribromo-2-[diazo-(2,4,6-tribromophenyl)methyl]benzene
SMILES[N-]=[N+]=C(c1c(Br)cc(Br)cc1Br)c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C13H4Br6N2/c14-5-1-7(16)11(8(17)2-5)13(21-20)12-9(18)3-6(15)4-10(12)19/h1-4H
InChIKeyPUVJTCFSDMDWJL-UHFFFAOYSA-N
MW667.61 g/mol
LogP7.33
Rot. Bonds2

About 1,3,5-tribromo-2-[diazo-(2,4,6-tribromophenyl)methyl]benzene

1,3,5-tribromo-2-[diazo-(2,4,6-tribromophenyl)methyl]benzene (PubChem CID 71350445) has the molecular formula C13H4Br6N2 and a molecular weight of 667.61 g/mol. Its IUPAC name is 1,3,5-tribromo-2-[diazo-(2,4,6-tribromophenyl)methyl]benzene.

Molecular Properties

Compound Name1,3,5-tribromo-2-[diazo-(2,4,6-tribromophenyl)methyl]benzene
PubChem CID71350445
Molecular FormulaC13H4Br6N2
Molecular Weight667.61 g/mol
Exact Mass661.55
IUPAC Name1,3,5-tribromo-2-[diazo-(2,4,6-tribromophenyl)methyl]benzene
SMILES[N-]=[N+]=C(c1c(Br)cc(Br)cc1Br)c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C13H4Br6N2/c14-5-1-7(16)11(8(17)2-5)13(21-20)12-9(18)3-6(15)4-10(12)19/h1-4H
InChIKeyPUVJTCFSDMDWJL-UHFFFAOYSA-N
XLogP7.33
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.61
LogP ≤ 57.33
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

4-[[3-bromo-5-[diazo(pyridin-4-yl)methyl]phenyl]-diazomethyl]pyridine
CID 102016786
copper bis(2,4,6-tribromophenolate)
CID 20521832
1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[(1Z,2E)-3-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]-1-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]prop-2-enylidene]penta-2,4-dienyl]benzene
CID 177410934
2-amino-4,6-dibromobenzoic acid
CID 12868557
CID 175665005
CID 175665005
3,5-dibromo-2-prop-1-en-2-ylbenzoic acid
CID 177194264
2,6-dibromo-4-[2,6-dibromo-4-(2,4,6-tribromophenoxy)phenoxy]phenol
CID 58201830
2,4-dibromo-6-[(E)-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 135459439
N,N'-didiazo-2-oxo-1,3-bis(2,4,6-tribromophenyl)propane-1,3-disulfonamide
CID 21453344
3,5,7-tribromo-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 632205
1,3,5-tribromo-2-(3,5-dibromophenoxy)benzene
CID 86208551
azane;2,4,6-tribromo-N-(2,4,6-tribromophenyl)aniline
CID 88686160

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tribromo-2-[diazo-(2,4,6-tribromophenyl)methyl]benzene?
The IUPAC name of 1,3,5-tribromo-2-[diazo-(2,4,6-tribromophenyl)methyl]benzene (CID 71350445) is 1,3,5-tribromo-2-[diazo-(2,4,6-tribromophenyl)methyl]benzene.
What is the SMILES notation for 1,3,5-tribromo-2-[diazo-(2,4,6-tribromophenyl)methyl]benzene?
The canonical SMILES for 1,3,5-tribromo-2-[diazo-(2,4,6-tribromophenyl)methyl]benzene is [N-]=[N+]=C(c1c(Br)cc(Br)cc1Br)c1c(Br)cc(Br)cc1Br.
What is the InChIKey of 1,3,5-tribromo-2-[diazo-(2,4,6-tribromophenyl)methyl]benzene?
The InChIKey is PUVJTCFSDMDWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4Br6N2/c14-5-1-7(16)11(8(17)2-5)13(21-20)12-9(18)3-6(15)4-10(12)19/h1-4H.
What are the key properties of 1,3,5-tribromo-2-[diazo-(2,4,6-tribromophenyl)methyl]benzene?
1,3,5-tribromo-2-[diazo-(2,4,6-tribromophenyl)methyl]benzene has a molecular weight of 667.61 g/mol, XLogP of 7.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tribromo-2-[diazo-(2,4,6-tribromophenyl)methyl]benzene is sourced from PubChem (CID 71350445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).