1-bromo-3-[[(3-bromo-5-nitrophenyl)-phenylmethoxy]-phenylmethyl]-5-nitrobenzene

C26H18Br2N2O5 — CID 163366418

IUPAC1-bromo-3-[[(3-bromo-5-nitrophenyl)-phenylmethoxy]-phenylmethyl]-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)cc(C(OC(c2ccccc2)c2cc(Br)cc([N+](=O)[O-])c2)c2ccccc2)c1
InChIInChI=1S/C26H18Br2N2O5/c27-21-11-19(13-23(15-21)29(31)32)25(17-7-3-1-4-8-17)35-26(18-9-5-2-6-10-18)20-12-22(28)16-24(14-20)30(33)34/h1-16,25-26H
InChIKeyKQKSGALCYRCOOR-UHFFFAOYSA-N
MW598.25 g/mol
LogP7.92
Rot. Bonds8

About 1-bromo-3-[[(3-bromo-5-nitrophenyl)-phenylmethoxy]-phenylmethyl]-5-nitrobenzene

1-bromo-3-[[(3-bromo-5-nitrophenyl)-phenylmethoxy]-phenylmethyl]-5-nitrobenzene (PubChem CID 163366418) has the molecular formula C26H18Br2N2O5 and a molecular weight of 598.25 g/mol. Its IUPAC name is 1-bromo-3-[[(3-bromo-5-nitrophenyl)-phenylmethoxy]-phenylmethyl]-5-nitrobenzene.

Molecular Properties

Compound Name1-bromo-3-[[(3-bromo-5-nitrophenyl)-phenylmethoxy]-phenylmethyl]-5-nitrobenzene
PubChem CID163366418
Molecular FormulaC26H18Br2N2O5
Molecular Weight598.25 g/mol
Exact Mass595.96
IUPAC Name1-bromo-3-[[(3-bromo-5-nitrophenyl)-phenylmethoxy]-phenylmethyl]-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Br)cc(C(OC(c2ccccc2)c2cc(Br)cc([N+](=O)[O-])c2)c2ccccc2)c1
InChIInChI=1S/C26H18Br2N2O5/c27-21-11-19(13-23(15-21)29(31)32)25(17-7-3-1-4-8-17)35-26(18-9-5-2-6-10-18)20-12-22(28)16-24(14-20)30(33)34/h1-16,25-26H
InChIKeyKQKSGALCYRCOOR-UHFFFAOYSA-N
XLogP7.92
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.25
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

aniline;1-bromo-3,5-dinitrobenzene
CID 175293083
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103350814
1-benzhydryloxy-4-nitrobenzene
CID 7434051
(3-bromo-5-nitrophenyl)-phenylmethanone
CID 71285821
1-[3-(3-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103588795
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
2-(3-bromo-5-nitrophenoxy)benzoic acid
CID 103588474
1-[cyclopropylmethoxy(phenyl)methyl]-3-nitrobenzene
CID 118355566
1-bromo-3-nitrobenzene;zinc
CID 159421870
[(4-nitrophenyl)-phenylmethoxy] hydrogen carbonate
CID 19760090
(1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103588801
1,2-bis(3-bromo-5-nitrophenyl)hydrazine
CID 176582999

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[[(3-bromo-5-nitrophenyl)-phenylmethoxy]-phenylmethyl]-5-nitrobenzene?
The IUPAC name of 1-bromo-3-[[(3-bromo-5-nitrophenyl)-phenylmethoxy]-phenylmethyl]-5-nitrobenzene (CID 163366418) is 1-bromo-3-[[(3-bromo-5-nitrophenyl)-phenylmethoxy]-phenylmethyl]-5-nitrobenzene.
What is the SMILES notation for 1-bromo-3-[[(3-bromo-5-nitrophenyl)-phenylmethoxy]-phenylmethyl]-5-nitrobenzene?
The canonical SMILES for 1-bromo-3-[[(3-bromo-5-nitrophenyl)-phenylmethoxy]-phenylmethyl]-5-nitrobenzene is O=[N+]([O-])c1cc(Br)cc(C(OC(c2ccccc2)c2cc(Br)cc([N+](=O)[O-])c2)c2ccccc2)c1.
What is the InChIKey of 1-bromo-3-[[(3-bromo-5-nitrophenyl)-phenylmethoxy]-phenylmethyl]-5-nitrobenzene?
The InChIKey is KQKSGALCYRCOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Br2N2O5/c27-21-11-19(13-23(15-21)29(31)32)25(17-7-3-1-4-8-17)35-26(18-9-5-2-6-10-18)20-12-22(28)16-24(14-20)30(33)34/h1-16,25-26H.
What are the key properties of 1-bromo-3-[[(3-bromo-5-nitrophenyl)-phenylmethoxy]-phenylmethyl]-5-nitrobenzene?
1-bromo-3-[[(3-bromo-5-nitrophenyl)-phenylmethoxy]-phenylmethyl]-5-nitrobenzene has a molecular weight of 598.25 g/mol, XLogP of 7.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[[(3-bromo-5-nitrophenyl)-phenylmethoxy]-phenylmethyl]-5-nitrobenzene is sourced from PubChem (CID 163366418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).