1,3-dibromo-2-[diazo-(2,6-dimethyl-4-phenylphenyl)methyl]-5-phenylbenzene

C27H20Br2N2 — CID 101225483

IUPAC1,3-dibromo-2-[diazo-(2,6-dimethyl-4-phenylphenyl)methyl]-5-phenylbenzene
SMILESCc1cc(-c2ccccc2)cc(C)c1C(=[N+]=[N-])c1c(Br)cc(-c2ccccc2)cc1Br
InChIInChI=1S/C27H20Br2N2/c1-17-13-21(19-9-5-3-6-10-19)14-18(2)25(17)27(31-30)26-23(28)15-22(16-24(26)29)20-11-7-4-8-12-20/h3-16H,1-2H3
InChIKeyHEMDXIXGSZEKKR-UHFFFAOYSA-N
MW532.28 g/mol
LogP8.23
Rot. Bonds4

About 1,3-dibromo-2-[diazo-(2,6-dimethyl-4-phenylphenyl)methyl]-5-phenylbenzene

1,3-dibromo-2-[diazo-(2,6-dimethyl-4-phenylphenyl)methyl]-5-phenylbenzene (PubChem CID 101225483) has the molecular formula C27H20Br2N2 and a molecular weight of 532.28 g/mol. Its IUPAC name is 1,3-dibromo-2-[diazo-(2,6-dimethyl-4-phenylphenyl)methyl]-5-phenylbenzene.

Molecular Properties

Compound Name1,3-dibromo-2-[diazo-(2,6-dimethyl-4-phenylphenyl)methyl]-5-phenylbenzene
PubChem CID101225483
Molecular FormulaC27H20Br2N2
Molecular Weight532.28 g/mol
Exact Mass530.00
IUPAC Name1,3-dibromo-2-[diazo-(2,6-dimethyl-4-phenylphenyl)methyl]-5-phenylbenzene
SMILESCc1cc(-c2ccccc2)cc(C)c1C(=[N+]=[N-])c1c(Br)cc(-c2ccccc2)cc1Br
InChIInChI=1S/C27H20Br2N2/c1-17-13-21(19-9-5-3-6-10-19)14-18(2)25(17)27(31-30)26-23(28)15-22(16-24(26)29)20-11-7-4-8-12-20/h3-16H,1-2H3
InChIKeyHEMDXIXGSZEKKR-UHFFFAOYSA-N
XLogP8.23
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.28
LogP ≤ 58.23
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-Bromo-2-[[2-bromo-4-phenyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-phenyl-3-(trifluoromethyl)benzene
CID 86096908
1,3-Dibromo-2-[diazo-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene
CID 90845998
1,3-Dibromo-5-tert-butyl-2-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]benzene
CID 101131946
1,3-dibromo-2-[(E)-diazo-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene
CID 177548885
1,3,5-Tribromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene
CID 11752642
2-Bromo-1-[2-(2-methyl-5-phenylphenyl)ethenyl]-4-phenylbenzene
CID 78128169
1,3-Dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene
CID 11320654
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-Bromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butyl-3-(trifluoromethyl)benzene
CID 101183679

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-[diazo-(2,6-dimethyl-4-phenylphenyl)methyl]-5-phenylbenzene?
The IUPAC name of 1,3-dibromo-2-[diazo-(2,6-dimethyl-4-phenylphenyl)methyl]-5-phenylbenzene (CID 101225483) is 1,3-dibromo-2-[diazo-(2,6-dimethyl-4-phenylphenyl)methyl]-5-phenylbenzene.
What is the SMILES notation for 1,3-dibromo-2-[diazo-(2,6-dimethyl-4-phenylphenyl)methyl]-5-phenylbenzene?
The canonical SMILES for 1,3-dibromo-2-[diazo-(2,6-dimethyl-4-phenylphenyl)methyl]-5-phenylbenzene is Cc1cc(-c2ccccc2)cc(C)c1C(=[N+]=[N-])c1c(Br)cc(-c2ccccc2)cc1Br.
What is the InChIKey of 1,3-dibromo-2-[diazo-(2,6-dimethyl-4-phenylphenyl)methyl]-5-phenylbenzene?
The InChIKey is HEMDXIXGSZEKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Br2N2/c1-17-13-21(19-9-5-3-6-10-19)14-18(2)25(17)27(31-30)26-23(28)15-22(16-24(26)29)20-11-7-4-8-12-20/h3-16H,1-2H3.
What are the key properties of 1,3-dibromo-2-[diazo-(2,6-dimethyl-4-phenylphenyl)methyl]-5-phenylbenzene?
1,3-dibromo-2-[diazo-(2,6-dimethyl-4-phenylphenyl)methyl]-5-phenylbenzene has a molecular weight of 532.28 g/mol, XLogP of 8.23, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-[diazo-(2,6-dimethyl-4-phenylphenyl)methyl]-5-phenylbenzene is sourced from PubChem (CID 101225483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).