1,4,5,8-tetraamino-2,7-bis(4-chlorophenoxy)anthracene-9,10-dione

C26H18Cl2N4O4 — CID 71318965

IUPAC1,4,5,8-tetraamino-2,7-bis(4-chlorophenoxy)anthracene-9,10-dione
SMILESNc1cc(Oc2ccc(Cl)cc2)c(N)c2c1C(=O)c1c(N)cc(Oc3ccc(Cl)cc3)c(N)c1C2=O
InChIInChI=1S/C26H18Cl2N4O4/c27-11-1-5-13(6-2-11)35-17-9-15(29)19-21(23(17)31)26(34)22-20(25(19)33)16(30)10-18(24(22)32)36-14-7-3-12(28)4-8-14/h1-10H,29-32H2
InChIKeyBZYNMOKJVUGRKJ-UHFFFAOYSA-N
MW521.36 g/mol
LogP5.68
Rot. Bonds4

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

1,4,5,8-tetraamino-2,7-bis(4-chlorophenoxy)anthracene-9,10-dione (PubChem CID 71318965) has the molecular formula C26H18Cl2N4O4 and a molecular weight of 521.36 g/mol. Its IUPAC name is 1,4,5,8-tetraamino-2,7-bis(4-chlorophenoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4,5,8-tetraamino-2,7-bis(4-chlorophenoxy)anthracene-9,10-dione
PubChem CID71318965
Molecular FormulaC26H18Cl2N4O4
Molecular Weight521.36 g/mol
Exact Mass520.07
IUPAC Name1,4,5,8-tetraamino-2,7-bis(4-chlorophenoxy)anthracene-9,10-dione
SMILESNc1cc(Oc2ccc(Cl)cc2)c(N)c2c1C(=O)c1c(N)cc(Oc3ccc(Cl)cc3)c(N)c1C2=O
InChIInChI=1S/C26H18Cl2N4O4/c27-11-1-5-13(6-2-11)35-17-9-15(29)19-21(23(17)31)26(34)22-20(25(19)33)16(30)10-18(24(22)32)36-14-7-3-12(28)4-8-14/h1-10H,29-32H2
InChIKeyBZYNMOKJVUGRKJ-UHFFFAOYSA-N
XLogP5.68
TPSA156.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.36
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Related Compounds

1,4,5,8-tetraamino-2,7-bis(4-ethoxyphenoxy)anthracene-9,10-dione
CID 71318986
1,4,5,8-tetraamino-2,7-bis(4-ethylphenoxy)anthracene-9,10-dione
CID 71318972
1,4,5,8-tetraamino-2,6-bis(3-phenoxyphenoxy)anthracene-9,10-dione
CID 71318959
1,4,5,8-tetraamino-2-bromo-7-(4-ethylphenoxy)anthracene-9,10-dione
CID 71319017
1,4,5-triamino-2,6-bis(3,4-dimethylphenoxy)anthracene-9,10-dione
CID 71318961
1,4,5,8-tetraamino-2,7-bis(3-pentylphenoxy)anthracene-9,10-dione
CID 71318976
2-chloro-5-(4-chlorophenoxy)-4-methylaniline;molecular nitrogen
CID 70504097
2-(4-chlorophenoxy)-5-fluoroaniline
CID 26189667
1,4-bis(4-chlorophenoxy)benzene
CID 10996522
6-(4-CHLOROPHENOXY)-METANILIC ACID, SODIUM SALT
CID 126960061
7-amino-6-(4-chlorophenoxy)-3,4-dihydro-1H-quinolin-2-one
CID 43449952
6-amino-7-(4-chlorophenoxy)-3,4-dihydro-1H-quinolin-2-one
CID 43455658

Frequently Asked Questions

What is the IUPAC name of 1,4,5,8-tetraamino-2,7-bis(4-chlorophenoxy)anthracene-9,10-dione?
The IUPAC name of 1,4,5,8-tetraamino-2,7-bis(4-chlorophenoxy)anthracene-9,10-dione (CID 71318965) is 1,4,5,8-tetraamino-2,7-bis(4-chlorophenoxy)anthracene-9,10-dione.
What is the SMILES notation for 1,4,5,8-tetraamino-2,7-bis(4-chlorophenoxy)anthracene-9,10-dione?
The canonical SMILES for 1,4,5,8-tetraamino-2,7-bis(4-chlorophenoxy)anthracene-9,10-dione is Nc1cc(Oc2ccc(Cl)cc2)c(N)c2c1C(=O)c1c(N)cc(Oc3ccc(Cl)cc3)c(N)c1C2=O.
What is the InChIKey of 1,4,5,8-tetraamino-2,7-bis(4-chlorophenoxy)anthracene-9,10-dione?
The InChIKey is BZYNMOKJVUGRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2N4O4/c27-11-1-5-13(6-2-11)35-17-9-15(29)19-21(23(17)31)26(34)22-20(25(19)33)16(30)10-18(24(22)32)36-14-7-3-12(28)4-8-14/h1-10H,29-32H2.
What are the key properties of 1,4,5,8-tetraamino-2,7-bis(4-chlorophenoxy)anthracene-9,10-dione?
1,4,5,8-tetraamino-2,7-bis(4-chlorophenoxy)anthracene-9,10-dione has a molecular weight of 521.36 g/mol, XLogP of 5.68, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,8-tetraamino-2,7-bis(4-chlorophenoxy)anthracene-9,10-dione is sourced from PubChem (CID 71318965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).