1,4,5,8-tetraamino-2-bromo-7-(4-ethylphenoxy)anthracene-9,10-dione

C22H19BrN4O3 — CID 71319017

IUPAC1,4,5,8-tetraamino-2-bromo-7-(4-ethylphenoxy)anthracene-9,10-dione
SMILESCCc1ccc(Oc2cc(N)c3c(c2N)C(=O)c2c(N)c(Br)cc(N)c2C3=O)cc1
InChIInChI=1S/C22H19BrN4O3/c1-2-9-3-5-10(6-4-9)30-14-8-13(25)16-18(20(14)27)22(29)17-15(21(16)28)12(24)7-11(23)19(17)26/h3-8H,2,24-27H2,1H3
InChIKeyBLRGVLHJLFXONM-UHFFFAOYSA-N
MW467.32 g/mol
LogP3.91
Rot. Bonds3

About 1,4,5,8-tetraamino-2-bromo-7-(4-ethylphenoxy)anthracene-9,10-dione

1,4,5,8-tetraamino-2-bromo-7-(4-ethylphenoxy)anthracene-9,10-dione (PubChem CID 71319017) has the molecular formula C22H19BrN4O3 and a molecular weight of 467.32 g/mol. Its IUPAC name is 1,4,5,8-tetraamino-2-bromo-7-(4-ethylphenoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4,5,8-tetraamino-2-bromo-7-(4-ethylphenoxy)anthracene-9,10-dione
PubChem CID71319017
Molecular FormulaC22H19BrN4O3
Molecular Weight467.32 g/mol
Exact Mass466.06
IUPAC Name1,4,5,8-tetraamino-2-bromo-7-(4-ethylphenoxy)anthracene-9,10-dione
SMILESCCc1ccc(Oc2cc(N)c3c(c2N)C(=O)c2c(N)c(Br)cc(N)c2C3=O)cc1
InChIInChI=1S/C22H19BrN4O3/c1-2-9-3-5-10(6-4-9)30-14-8-13(25)16-18(20(14)27)22(29)17-15(21(16)28)12(24)7-11(23)19(17)26/h3-8H,2,24-27H2,1H3
InChIKeyBLRGVLHJLFXONM-UHFFFAOYSA-N
XLogP3.91
TPSA147.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,5,8-tetraamino-2-bromo-7-(4-ethylphenoxy)anthracene-9,10-dione?
The IUPAC name of 1,4,5,8-tetraamino-2-bromo-7-(4-ethylphenoxy)anthracene-9,10-dione (CID 71319017) is 1,4,5,8-tetraamino-2-bromo-7-(4-ethylphenoxy)anthracene-9,10-dione.
What is the SMILES notation for 1,4,5,8-tetraamino-2-bromo-7-(4-ethylphenoxy)anthracene-9,10-dione?
The canonical SMILES for 1,4,5,8-tetraamino-2-bromo-7-(4-ethylphenoxy)anthracene-9,10-dione is CCc1ccc(Oc2cc(N)c3c(c2N)C(=O)c2c(N)c(Br)cc(N)c2C3=O)cc1.
What is the InChIKey of 1,4,5,8-tetraamino-2-bromo-7-(4-ethylphenoxy)anthracene-9,10-dione?
The InChIKey is BLRGVLHJLFXONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O3/c1-2-9-3-5-10(6-4-9)30-14-8-13(25)16-18(20(14)27)22(29)17-15(21(16)28)12(24)7-11(23)19(17)26/h3-8H,2,24-27H2,1H3.
What are the key properties of 1,4,5,8-tetraamino-2-bromo-7-(4-ethylphenoxy)anthracene-9,10-dione?
1,4,5,8-tetraamino-2-bromo-7-(4-ethylphenoxy)anthracene-9,10-dione has a molecular weight of 467.32 g/mol, XLogP of 3.91, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,8-tetraamino-2-bromo-7-(4-ethylphenoxy)anthracene-9,10-dione is sourced from PubChem (CID 71319017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).