2-[3,5-dibromo-4-[(2-bromo-3,5-diiodo-4,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl-trimethylsilane

C20H17Br3I2N2Si — CID 102300875

IUPAC2-[3,5-dibromo-4-[(2-bromo-3,5-diiodo-4,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl-trimethylsilane
SMILESCc1c(I)c(C)c(C(=[N+]=[N-])c2c(Br)cc(C#C[Si](C)(C)C)cc2Br)c(Br)c1I
InChIInChI=1S/C20H17Br3I2N2Si/c1-10-15(17(23)19(25)11(2)18(10)24)20(27-26)16-13(21)8-12(9-14(16)22)6-7-28(3,4)5/h8-9H,1-5H3
InChIKeyNRFDRINUYONFAC-UHFFFAOYSA-N
MW806.98 g/mol
LogP8.10
Rot. Bonds2

About 2-[3,5-dibromo-4-[(2-bromo-3,5-diiodo-4,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl-trimethylsilane

2-[3,5-dibromo-4-[(2-bromo-3,5-diiodo-4,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl-trimethylsilane (PubChem CID 102300875) has the molecular formula C20H17Br3I2N2Si and a molecular weight of 806.98 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[(2-bromo-3,5-diiodo-4,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[(2-bromo-3,5-diiodo-4,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl-trimethylsilane
PubChem CID102300875
Molecular FormulaC20H17Br3I2N2Si
Molecular Weight806.98 g/mol
Exact Mass803.68
IUPAC Name2-[3,5-dibromo-4-[(2-bromo-3,5-diiodo-4,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl-trimethylsilane
SMILESCc1c(I)c(C)c(C(=[N+]=[N-])c2c(Br)cc(C#C[Si](C)(C)C)cc2Br)c(Br)c1I
InChIInChI=1S/C20H17Br3I2N2Si/c1-10-15(17(23)19(25)11(2)18(10)24)20(27-26)16-13(21)8-12(9-14(16)22)6-7-28(3,4)5/h8-9H,1-5H3
InChIKeyNRFDRINUYONFAC-UHFFFAOYSA-N
XLogP8.10
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.98
LogP ≤ 58.10
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-Dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl-trimethylsilane
CID 11261107
1,3-Dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-ethynylbenzene
CID 11224960
2-[3-Bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 11226618
2-[3,5-Bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 11457486
1,3-Dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene
CID 101154444
2-[3,5-Dibromo-4-[diazo-(3,5-diiodo-2,4,6-trimethylphenyl)methyl]phenyl]ethynyl-trimethylsilane
CID 101476189
2-[4-[[4-[2-[3,5-Bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl]-2,6-dimethylphenyl]-diazomethyl]-3,5-dimethylphenyl]ethynyl-trimethylsilane
CID 101740701
1,3-Dibromo-2-[(2-bromo-4-tert-butyl-6-methylphenyl)-diazomethyl]-5-ethynylbenzene
CID 101759664
1,3-Dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-diiodophenyl)-diazomethyl]benzene
CID 102026725
1,3-Dibromo-5-[diazo-(2,6-dibromo-3-ethynylphenyl)methyl]-2,4,6-trimethylbenzene
CID 102044117
1,3-Dibromo-5-[diazo-(2,6-dibromo-4-ethynylphenyl)methyl]-2,4,6-trimethylbenzene
CID 102267190
1,3-Dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-ethenylbenzene
CID 102356062

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[(2-bromo-3,5-diiodo-4,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[3,5-dibromo-4-[(2-bromo-3,5-diiodo-4,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl-trimethylsilane (CID 102300875) is 2-[3,5-dibromo-4-[(2-bromo-3,5-diiodo-4,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[3,5-dibromo-4-[(2-bromo-3,5-diiodo-4,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[3,5-dibromo-4-[(2-bromo-3,5-diiodo-4,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl-trimethylsilane is Cc1c(I)c(C)c(C(=[N+]=[N-])c2c(Br)cc(C#C[Si](C)(C)C)cc2Br)c(Br)c1I.
What is the InChIKey of 2-[3,5-dibromo-4-[(2-bromo-3,5-diiodo-4,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl-trimethylsilane?
The InChIKey is NRFDRINUYONFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Br3I2N2Si/c1-10-15(17(23)19(25)11(2)18(10)24)20(27-26)16-13(21)8-12(9-14(16)22)6-7-28(3,4)5/h8-9H,1-5H3.
What are the key properties of 2-[3,5-dibromo-4-[(2-bromo-3,5-diiodo-4,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl-trimethylsilane?
2-[3,5-dibromo-4-[(2-bromo-3,5-diiodo-4,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl-trimethylsilane has a molecular weight of 806.98 g/mol, XLogP of 8.10, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[(2-bromo-3,5-diiodo-4,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 102300875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).