4-[3-[3-(4-amino-2-bromophenyl)-2,6-dibromophenoxy]-2,4-dibromophenyl]-3-bromoaniline

C24H14Br6N2O — CID 141365871

IUPAC4-[3-[3-(4-amino-2-bromophenyl)-2,6-dibromophenoxy]-2,4-dibromophenyl]-3-bromoaniline
SMILESNc1ccc(-c2ccc(Br)c(Oc3c(Br)ccc(-c4ccc(N)cc4Br)c3Br)c2Br)c(Br)c1
InChIInChI=1S/C24H14Br6N2O/c25-17-7-5-15(13-3-1-11(31)9-19(13)27)21(29)23(17)33-24-18(26)8-6-16(22(24)30)14-4-2-12(32)10-20(14)28/h1-10H,31-32H2
InChIKeyWOFOXKKNKFJUQR-UHFFFAOYSA-N
MW825.81 g/mol
LogP10.55
Rot. Bonds4

About 4-[3-[3-(4-amino-2-bromophenyl)-2,6-dibromophenoxy]-2,4-dibromophenyl]-3-bromoaniline

4-[3-[3-(4-amino-2-bromophenyl)-2,6-dibromophenoxy]-2,4-dibromophenyl]-3-bromoaniline (PubChem CID 141365871) has the molecular formula C24H14Br6N2O and a molecular weight of 825.81 g/mol. Its IUPAC name is 4-[3-[3-(4-amino-2-bromophenyl)-2,6-dibromophenoxy]-2,4-dibromophenyl]-3-bromoaniline.

Molecular Properties

Compound Name4-[3-[3-(4-amino-2-bromophenyl)-2,6-dibromophenoxy]-2,4-dibromophenyl]-3-bromoaniline
PubChem CID141365871
Molecular FormulaC24H14Br6N2O
Molecular Weight825.81 g/mol
Exact Mass819.62
IUPAC Name4-[3-[3-(4-amino-2-bromophenyl)-2,6-dibromophenoxy]-2,4-dibromophenyl]-3-bromoaniline
SMILESNc1ccc(-c2ccc(Br)c(Oc3c(Br)ccc(-c4ccc(N)cc4Br)c3Br)c2Br)c(Br)c1
InChIInChI=1S/C24H14Br6N2O/c25-17-7-5-15(13-3-1-11(31)9-19(13)27)21(29)23(17)33-24-18(26)8-6-16(22(24)30)14-4-2-12(32)10-20(14)28/h1-10H,31-32H2
InChIKeyWOFOXKKNKFJUQR-UHFFFAOYSA-N
XLogP10.55
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.81
LogP ≤ 510.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-amino-2-bromophenyl)-2,6-dibromophenoxy]-2,4-dibromophenyl]-3-bromoaniline?
The IUPAC name of 4-[3-[3-(4-amino-2-bromophenyl)-2,6-dibromophenoxy]-2,4-dibromophenyl]-3-bromoaniline (CID 141365871) is 4-[3-[3-(4-amino-2-bromophenyl)-2,6-dibromophenoxy]-2,4-dibromophenyl]-3-bromoaniline.
What is the SMILES notation for 4-[3-[3-(4-amino-2-bromophenyl)-2,6-dibromophenoxy]-2,4-dibromophenyl]-3-bromoaniline?
The canonical SMILES for 4-[3-[3-(4-amino-2-bromophenyl)-2,6-dibromophenoxy]-2,4-dibromophenyl]-3-bromoaniline is Nc1ccc(-c2ccc(Br)c(Oc3c(Br)ccc(-c4ccc(N)cc4Br)c3Br)c2Br)c(Br)c1.
What is the InChIKey of 4-[3-[3-(4-amino-2-bromophenyl)-2,6-dibromophenoxy]-2,4-dibromophenyl]-3-bromoaniline?
The InChIKey is WOFOXKKNKFJUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Br6N2O/c25-17-7-5-15(13-3-1-11(31)9-19(13)27)21(29)23(17)33-24-18(26)8-6-16(22(24)30)14-4-2-12(32)10-20(14)28/h1-10H,31-32H2.
What are the key properties of 4-[3-[3-(4-amino-2-bromophenyl)-2,6-dibromophenoxy]-2,4-dibromophenyl]-3-bromoaniline?
4-[3-[3-(4-amino-2-bromophenyl)-2,6-dibromophenoxy]-2,4-dibromophenyl]-3-bromoaniline has a molecular weight of 825.81 g/mol, XLogP of 10.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-amino-2-bromophenyl)-2,6-dibromophenoxy]-2,4-dibromophenyl]-3-bromoaniline is sourced from PubChem (CID 141365871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).