1,3-dibromo-2-[diazo-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene

C27H14Br2F6N2 — CID 90845998

IUPAC1,3-dibromo-2-[diazo-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene
SMILES[N-]=[N+]=C(c1c(Br)cc(-c2ccccc2)cc1Br)c1c(C(F)(F)F)cc(-c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C27H14Br2F6N2/c28-21-13-18(16-9-5-2-6-10-16)14-22(29)24(21)25(37-36)23-19(26(30,31)32)11-17(12-20(23)27(33,34)35)15-7-3-1-4-8-15/h1-14H
InChIKeyHHXUGZBMZNYTFZ-UHFFFAOYSA-N
MW640.22 g/mol
LogP9.65
Rot. Bonds4

About 1,3-dibromo-2-[diazo-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene

1,3-dibromo-2-[diazo-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene (PubChem CID 90845998) has the molecular formula C27H14Br2F6N2 and a molecular weight of 640.22 g/mol. Its IUPAC name is 1,3-dibromo-2-[diazo-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene.

Molecular Properties

Compound Name1,3-dibromo-2-[diazo-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene
PubChem CID90845998
Molecular FormulaC27H14Br2F6N2
Molecular Weight640.22 g/mol
Exact Mass637.94
IUPAC Name1,3-dibromo-2-[diazo-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene
SMILES[N-]=[N+]=C(c1c(Br)cc(-c2ccccc2)cc1Br)c1c(C(F)(F)F)cc(-c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C27H14Br2F6N2/c28-21-13-18(16-9-5-2-6-10-16)14-22(29)24(21)25(37-36)23-19(26(30,31)32)11-17(12-20(23)27(33,34)35)15-7-3-1-4-8-15/h1-14H
InChIKeyHHXUGZBMZNYTFZ-UHFFFAOYSA-N
XLogP9.65
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.22
LogP ≤ 59.65
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]methyl]-5-phenyl-3-(trifluoromethyl)benzene
CID 86223160
1-Bromo-2-[[2-bromo-4-phenyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-phenyl-3-(trifluoromethyl)benzene
CID 86096908
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-Dibromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butylbenzene
CID 101131945
1-Bromo-4-[[4-tert-butyl-2,6-bis(trifluoromethyl)phenyl]-diazomethyl]naphthalene
CID 101183593
1-Bromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butyl-3-(trifluoromethyl)benzene
CID 101183679
2-Bromo-1-[diazo(phenyl)methyl]pyrene
CID 145863134
1,3-Dibromo-2-[diazo-(2,6-dibromo-4-phenylphenyl)methyl]-5-phenylbenzene
CID 86216342
1,3-Dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene
CID 101154444
1-[3,5-Dibromo-4-[diazo-[2,6-dibromo-4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]methyl]phenyl]-2,3,4,5,6-pentakis-phenylbenzene
CID 101183761
1,3-Dibromo-2-[diazo-(2,6-dimethyl-4-phenylphenyl)methyl]-5-phenylbenzene
CID 101225483

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-[diazo-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene?
The IUPAC name of 1,3-dibromo-2-[diazo-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene (CID 90845998) is 1,3-dibromo-2-[diazo-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene.
What is the SMILES notation for 1,3-dibromo-2-[diazo-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene?
The canonical SMILES for 1,3-dibromo-2-[diazo-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene is [N-]=[N+]=C(c1c(Br)cc(-c2ccccc2)cc1Br)c1c(C(F)(F)F)cc(-c2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 1,3-dibromo-2-[diazo-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene?
The InChIKey is HHXUGZBMZNYTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14Br2F6N2/c28-21-13-18(16-9-5-2-6-10-16)14-22(29)24(21)25(37-36)23-19(26(30,31)32)11-17(12-20(23)27(33,34)35)15-7-3-1-4-8-15/h1-14H.
What are the key properties of 1,3-dibromo-2-[diazo-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene?
1,3-dibromo-2-[diazo-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene has a molecular weight of 640.22 g/mol, XLogP of 9.65, 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-[4-phenyl-2,6-bis(trifluoromethyl)phenyl]methyl]-5-phenylbenzene is sourced from PubChem (CID 90845998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).