1,4,5,8-tetraamino-2,6-bis(3-phenoxyphenoxy)anthracene-9,10-dione

C38H28N4O6 — CID 71318959

IUPAC1,4,5,8-tetraamino-2,6-bis(3-phenoxyphenoxy)anthracene-9,10-dione
SMILESNc1cc(Oc2cccc(Oc3ccccc3)c2)c(N)c2c1C(=O)c1c(N)c(Oc3cccc(Oc4ccccc4)c3)cc(N)c1C2=O
InChIInChI=1S/C38H28N4O6/c39-27-19-29(47-25-15-7-13-23(17-25)45-21-9-3-1-4-10-21)35(41)33-31(27)38(44)34-32(37(33)43)28(40)20-30(36(34)42)48-26-16-8-14-24(18-26)46-22-11-5-2-6-12-22/h1-20H,39-42H2
InChIKeyQOXRYSFFPXGXCW-UHFFFAOYSA-N
MW636.66 g/mol
LogP7.96
Rot. Bonds8

About 1,4,5,8-tetraamino-2,6-bis(3-phenoxyphenoxy)anthracene-9,10-dione

1,4,5,8-tetraamino-2,6-bis(3-phenoxyphenoxy)anthracene-9,10-dione (PubChem CID 71318959) has the molecular formula C38H28N4O6 and a molecular weight of 636.66 g/mol. Its IUPAC name is 1,4,5,8-tetraamino-2,6-bis(3-phenoxyphenoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4,5,8-tetraamino-2,6-bis(3-phenoxyphenoxy)anthracene-9,10-dione
PubChem CID71318959
Molecular FormulaC38H28N4O6
Molecular Weight636.66 g/mol
Exact Mass636.20
IUPAC Name1,4,5,8-tetraamino-2,6-bis(3-phenoxyphenoxy)anthracene-9,10-dione
SMILESNc1cc(Oc2cccc(Oc3ccccc3)c2)c(N)c2c1C(=O)c1c(N)c(Oc3cccc(Oc4ccccc4)c3)cc(N)c1C2=O
InChIInChI=1S/C38H28N4O6/c39-27-19-29(47-25-15-7-13-23(17-25)45-21-9-3-1-4-10-21)35(41)33-31(27)38(44)34-32(37(33)43)28(40)20-30(36(34)42)48-26-16-8-14-24(18-26)46-22-11-5-2-6-12-22/h1-20H,39-42H2
InChIKeyQOXRYSFFPXGXCW-UHFFFAOYSA-N
XLogP7.96
TPSA175.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.66
LogP ≤ 57.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-diamino-2-(3-hydroxyphenoxy)anthracene-9,10-dione
CID 19089714
1,4,5,8-tetraamino-2,7-bis(4-chlorophenoxy)anthracene-9,10-dione
CID 71318965
1,4,5,8-tetraamino-2,7-bis(3-pentylphenoxy)anthracene-9,10-dione
CID 71318976
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
2,5-diphenoxybenzene-1,4-diamine
CID 139696987
2-[4-[3-(2-aminophenoxy)phenoxy]phenoxy]aniline
CID 22338470
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
3-[2-(3-phenoxyphenoxy)phenoxy]aniline
CID 141038666
N-[4,8-diamino-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-3,7-diphenoxyanthracen-1-yl]-4-methylbenzenesulfonamide
CID 23323267
3-(3-phenoxyphenoxy)aniline
CID 68727404

Frequently Asked Questions

What is the IUPAC name of 1,4,5,8-tetraamino-2,6-bis(3-phenoxyphenoxy)anthracene-9,10-dione?
The IUPAC name of 1,4,5,8-tetraamino-2,6-bis(3-phenoxyphenoxy)anthracene-9,10-dione (CID 71318959) is 1,4,5,8-tetraamino-2,6-bis(3-phenoxyphenoxy)anthracene-9,10-dione.
What is the SMILES notation for 1,4,5,8-tetraamino-2,6-bis(3-phenoxyphenoxy)anthracene-9,10-dione?
The canonical SMILES for 1,4,5,8-tetraamino-2,6-bis(3-phenoxyphenoxy)anthracene-9,10-dione is Nc1cc(Oc2cccc(Oc3ccccc3)c2)c(N)c2c1C(=O)c1c(N)c(Oc3cccc(Oc4ccccc4)c3)cc(N)c1C2=O.
What is the InChIKey of 1,4,5,8-tetraamino-2,6-bis(3-phenoxyphenoxy)anthracene-9,10-dione?
The InChIKey is QOXRYSFFPXGXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N4O6/c39-27-19-29(47-25-15-7-13-23(17-25)45-21-9-3-1-4-10-21)35(41)33-31(27)38(44)34-32(37(33)43)28(40)20-30(36(34)42)48-26-16-8-14-24(18-26)46-22-11-5-2-6-12-22/h1-20H,39-42H2.
What are the key properties of 1,4,5,8-tetraamino-2,6-bis(3-phenoxyphenoxy)anthracene-9,10-dione?
1,4,5,8-tetraamino-2,6-bis(3-phenoxyphenoxy)anthracene-9,10-dione has a molecular weight of 636.66 g/mol, XLogP of 7.96, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,8-tetraamino-2,6-bis(3-phenoxyphenoxy)anthracene-9,10-dione is sourced from PubChem (CID 71318959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).