2-bromo-5-[tris(3-amino-4-bromophenyl)methyl]aniline

C25H20Br4N4 — CID 71741458

IUPAC2-bromo-5-[tris(3-amino-4-bromophenyl)methyl]aniline
SMILESNc1cc(C(c2ccc(Br)c(N)c2)(c2ccc(Br)c(N)c2)c2ccc(Br)c(N)c2)ccc1Br
InChIInChI=1S/C25H20Br4N4/c26-17-5-1-13(9-21(17)30)25(14-2-6-18(27)22(31)10-14,15-3-7-19(28)23(32)11-15)16-4-8-20(29)24(33)12-16/h1-12H,30-33H2
InChIKeyASPKVLUOXOJINS-UHFFFAOYSA-N
MW696.08 g/mol
LogP7.45
Rot. Bonds4

About 2-bromo-5-[tris(3-amino-4-bromophenyl)methyl]aniline

2-bromo-5-[tris(3-amino-4-bromophenyl)methyl]aniline (PubChem CID 71741458) has the molecular formula C25H20Br4N4 and a molecular weight of 696.08 g/mol. Its IUPAC name is 2-bromo-5-[tris(3-amino-4-bromophenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[tris(3-amino-4-bromophenyl)methyl]aniline
PubChem CID71741458
Molecular FormulaC25H20Br4N4
Molecular Weight696.08 g/mol
Exact Mass691.84
IUPAC Name2-bromo-5-[tris(3-amino-4-bromophenyl)methyl]aniline
SMILESNc1cc(C(c2ccc(Br)c(N)c2)(c2ccc(Br)c(N)c2)c2ccc(Br)c(N)c2)ccc1Br
InChIInChI=1S/C25H20Br4N4/c26-17-5-1-13(9-21(17)30)25(14-2-6-18(27)22(31)10-14,15-3-7-19(28)23(32)11-15)16-4-8-20(29)24(33)12-16/h1-12H,30-33H2
InChIKeyASPKVLUOXOJINS-UHFFFAOYSA-N
XLogP7.45
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.08
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[tris(3-amino-4-bromophenyl)methyl]aniline?
The IUPAC name of 2-bromo-5-[tris(3-amino-4-bromophenyl)methyl]aniline (CID 71741458) is 2-bromo-5-[tris(3-amino-4-bromophenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-[tris(3-amino-4-bromophenyl)methyl]aniline?
The canonical SMILES for 2-bromo-5-[tris(3-amino-4-bromophenyl)methyl]aniline is Nc1cc(C(c2ccc(Br)c(N)c2)(c2ccc(Br)c(N)c2)c2ccc(Br)c(N)c2)ccc1Br.
What is the InChIKey of 2-bromo-5-[tris(3-amino-4-bromophenyl)methyl]aniline?
The InChIKey is ASPKVLUOXOJINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Br4N4/c26-17-5-1-13(9-21(17)30)25(14-2-6-18(27)22(31)10-14,15-3-7-19(28)23(32)11-15)16-4-8-20(29)24(33)12-16/h1-12H,30-33H2.
What are the key properties of 2-bromo-5-[tris(3-amino-4-bromophenyl)methyl]aniline?
2-bromo-5-[tris(3-amino-4-bromophenyl)methyl]aniline has a molecular weight of 696.08 g/mol, XLogP of 7.45, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[tris(3-amino-4-bromophenyl)methyl]aniline is sourced from PubChem (CID 71741458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).