1,3-dibromo-5-[diazo-(2,6-dibromo-3-ethynylphenyl)methyl]-2,4,6-trimethylbenzene

C18H12Br4N2 — CID 102044117

IUPAC1,3-dibromo-5-[diazo-(2,6-dibromo-3-ethynylphenyl)methyl]-2,4,6-trimethylbenzene
SMILESC#Cc1ccc(Br)c(C(=[N+]=[N-])c2c(C)c(Br)c(C)c(Br)c2C)c1Br
InChIInChI=1S/C18H12Br4N2/c1-5-11-6-7-12(19)14(17(11)22)18(24-23)13-8(2)15(20)10(4)16(21)9(13)3/h1,6-7H,2-4H3
InChIKeyYKRQHIQRAZRVSY-UHFFFAOYSA-N
MW575.92 g/mol
LogP6.71
Rot. Bonds2

About 1,3-dibromo-5-[diazo-(2,6-dibromo-3-ethynylphenyl)methyl]-2,4,6-trimethylbenzene

1,3-dibromo-5-[diazo-(2,6-dibromo-3-ethynylphenyl)methyl]-2,4,6-trimethylbenzene (PubChem CID 102044117) has the molecular formula C18H12Br4N2 and a molecular weight of 575.92 g/mol. Its IUPAC name is 1,3-dibromo-5-[diazo-(2,6-dibromo-3-ethynylphenyl)methyl]-2,4,6-trimethylbenzene.

Molecular Properties

Compound Name1,3-dibromo-5-[diazo-(2,6-dibromo-3-ethynylphenyl)methyl]-2,4,6-trimethylbenzene
PubChem CID102044117
Molecular FormulaC18H12Br4N2
Molecular Weight575.92 g/mol
Exact Mass571.77
IUPAC Name1,3-dibromo-5-[diazo-(2,6-dibromo-3-ethynylphenyl)methyl]-2,4,6-trimethylbenzene
SMILESC#Cc1ccc(Br)c(C(=[N+]=[N-])c2c(C)c(Br)c(C)c(Br)c2C)c1Br
InChIInChI=1S/C18H12Br4N2/c1-5-11-6-7-12(19)14(17(11)22)18(24-23)13-8(2)15(20)10(4)16(21)9(13)3/h1,6-7H,2-4H3
InChIKeyYKRQHIQRAZRVSY-UHFFFAOYSA-N
XLogP6.71
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.92
LogP ≤ 56.71
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
5-Bromo-2-[(4-bromo-2,6-dimethylphenyl)-diazomethyl]-1,3-dimethylbenzene
CID 85813397
1,3-Dibromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butylbenzene
CID 101131945
1,3-Dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-ethynylbenzene
CID 11224960
(4-Bromophenyl)-(3-bromo-2,4,6-trimethylphenyl)methanimine
CID 11682385
1,3-Dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene
CID 101154444
1,3-Dibromo-2-[diazo-(2,6-dimethyl-4-phenylphenyl)methyl]-5-phenylbenzene
CID 101225483
1,3,5-Tribromo-2-[diazo-(2,6-dibromo-4-tert-butylphenyl)methyl]benzene
CID 101245421
2-[3,5-Dibromo-4-[diazo-(3,5-diiodo-2,4,6-trimethylphenyl)methyl]phenyl]ethynyl-trimethylsilane
CID 101476189

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-[diazo-(2,6-dibromo-3-ethynylphenyl)methyl]-2,4,6-trimethylbenzene?
The IUPAC name of 1,3-dibromo-5-[diazo-(2,6-dibromo-3-ethynylphenyl)methyl]-2,4,6-trimethylbenzene (CID 102044117) is 1,3-dibromo-5-[diazo-(2,6-dibromo-3-ethynylphenyl)methyl]-2,4,6-trimethylbenzene.
What is the SMILES notation for 1,3-dibromo-5-[diazo-(2,6-dibromo-3-ethynylphenyl)methyl]-2,4,6-trimethylbenzene?
The canonical SMILES for 1,3-dibromo-5-[diazo-(2,6-dibromo-3-ethynylphenyl)methyl]-2,4,6-trimethylbenzene is C#Cc1ccc(Br)c(C(=[N+]=[N-])c2c(C)c(Br)c(C)c(Br)c2C)c1Br.
What is the InChIKey of 1,3-dibromo-5-[diazo-(2,6-dibromo-3-ethynylphenyl)methyl]-2,4,6-trimethylbenzene?
The InChIKey is YKRQHIQRAZRVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br4N2/c1-5-11-6-7-12(19)14(17(11)22)18(24-23)13-8(2)15(20)10(4)16(21)9(13)3/h1,6-7H,2-4H3.
What are the key properties of 1,3-dibromo-5-[diazo-(2,6-dibromo-3-ethynylphenyl)methyl]-2,4,6-trimethylbenzene?
1,3-dibromo-5-[diazo-(2,6-dibromo-3-ethynylphenyl)methyl]-2,4,6-trimethylbenzene has a molecular weight of 575.92 g/mol, XLogP of 6.71, 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-[diazo-(2,6-dibromo-3-ethynylphenyl)methyl]-2,4,6-trimethylbenzene is sourced from PubChem (CID 102044117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).