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

C19H19Br3N2 — CID 11752642

IUPAC1,3,5-tribromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=[N+]=[N-])c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C19H19Br3N2/c1-10-6-12(19(3,4)5)7-11(2)16(10)18(24-23)17-14(21)8-13(20)9-15(17)22/h6-9H,1-5H3
InChIKeyFPWXFTNDYHDWNJ-UHFFFAOYSA-N
MW515.09 g/mol
LogP6.96
Rot. Bonds2

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

1,3,5-tribromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene (PubChem CID 11752642) has the molecular formula C19H19Br3N2 and a molecular weight of 515.09 g/mol. Its IUPAC name is 1,3,5-tribromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene.

Molecular Properties

Compound Name1,3,5-tribromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene
PubChem CID11752642
Molecular FormulaC19H19Br3N2
Molecular Weight515.09 g/mol
Exact Mass511.91
IUPAC Name1,3,5-tribromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=[N+]=[N-])c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C19H19Br3N2/c1-10-6-12(19(3,4)5)7-11(2)16(10)18(24-23)17-14(21)8-13(20)9-15(17)22/h6-9H,1-5H3
InChIKeyFPWXFTNDYHDWNJ-UHFFFAOYSA-N
XLogP6.96
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.09
LogP ≤ 56.96
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
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
(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
2-[(4-Bromophenyl)-diazomethyl]-5-tert-butyl-1,3-bis(trifluoromethyl)benzene
CID 101183377
1-Bromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butyl-3-(trifluoromethyl)benzene
CID 101183679
(E)-[(4-bromophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]hydrazine
CID 57679546
(E)-[(4-bromophenyl)-(3,5,5,8,8-pentamethylnaphthalen-2-yl)methylidene]hydrazine
CID 57679636

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tribromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene?
The IUPAC name of 1,3,5-tribromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene (CID 11752642) is 1,3,5-tribromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene.
What is the SMILES notation for 1,3,5-tribromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene?
The canonical SMILES for 1,3,5-tribromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene is Cc1cc(C(C)(C)C)cc(C)c1C(=[N+]=[N-])c1c(Br)cc(Br)cc1Br.
What is the InChIKey of 1,3,5-tribromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene?
The InChIKey is FPWXFTNDYHDWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br3N2/c1-10-6-12(19(3,4)5)7-11(2)16(10)18(24-23)17-14(21)8-13(20)9-15(17)22/h6-9H,1-5H3.
What are the key properties of 1,3,5-tribromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene?
1,3,5-tribromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene has a molecular weight of 515.09 g/mol, XLogP of 6.96, 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-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene is sourced from PubChem (CID 11752642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).