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

C17H13Br5N2 — CID 101245421

IUPAC1,3,5-tribromo-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene
SMILESCC(C)(C)c1cc(Br)c(C(=[N+]=[N-])c2c(Br)cc(Br)cc2Br)c(Br)c1
InChIInChI=1S/C17H13Br5N2/c1-17(2,3)8-4-10(19)14(11(20)5-8)16(24-23)15-12(21)6-9(18)7-13(15)22/h4-7H,1-3H3
InChIKeySOMUJQZFXZNJGI-UHFFFAOYSA-N
MW644.82 g/mol
LogP7.86
Rot. Bonds2

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

1,3,5-tribromo-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene (PubChem CID 101245421) has the molecular formula C17H13Br5N2 and a molecular weight of 644.82 g/mol. Its IUPAC name is 1,3,5-tribromo-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene.

Molecular Properties

Compound Name1,3,5-tribromo-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene
PubChem CID101245421
Molecular FormulaC17H13Br5N2
Molecular Weight644.82 g/mol
Exact Mass639.70
IUPAC Name1,3,5-tribromo-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene
SMILESCC(C)(C)c1cc(Br)c(C(=[N+]=[N-])c2c(Br)cc(Br)cc2Br)c(Br)c1
InChIInChI=1S/C17H13Br5N2/c1-17(2,3)8-4-10(19)14(11(20)5-8)16(24-23)15-12(21)6-9(18)7-13(15)22/h4-7H,1-3H3
InChIKeySOMUJQZFXZNJGI-UHFFFAOYSA-N
XLogP7.86
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 57.86
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-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
3,5-Bis(4-bromophenyl)-4,4-dimethylpyrazole
CID 10453976
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
1,1'-(Diazomethylene)bis(2,4,6-tribromobenzene)
CID 71350445
Bis(2,6-dibromo-4-methylphenyl)-diazomethane
CID 85701167
5-Bromo-2-[(4-bromo-2,6-dimethylphenyl)-diazomethyl]-1,3-dimethylbenzene
CID 85813397
3,5-Bis(3-bromophenyl)-4,4-dimethylpyrazole
CID 139244815
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

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tribromo-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene?
The IUPAC name of 1,3,5-tribromo-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene (CID 101245421) is 1,3,5-tribromo-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene.
What is the SMILES notation for 1,3,5-tribromo-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene?
The canonical SMILES for 1,3,5-tribromo-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene is CC(C)(C)c1cc(Br)c(C(=[N+]=[N-])c2c(Br)cc(Br)cc2Br)c(Br)c1.
What is the InChIKey of 1,3,5-tribromo-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene?
The InChIKey is SOMUJQZFXZNJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br5N2/c1-17(2,3)8-4-10(19)14(11(20)5-8)16(24-23)15-12(21)6-9(18)7-13(15)22/h4-7H,1-3H3.
What are the key properties of 1,3,5-tribromo-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene?
1,3,5-tribromo-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene has a molecular weight of 644.82 g/mol, XLogP of 7.86, 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-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene is sourced from PubChem (CID 101245421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).