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

C30H28N4O4 — CID 71318972

IUPAC1,4,5,8-tetraamino-2,7-bis(4-ethylphenoxy)anthracene-9,10-dione
SMILESCCc1ccc(Oc2cc(N)c3c(c2N)C(=O)c2c(N)c(Oc4ccc(CC)cc4)cc(N)c2C3=O)cc1
InChIInChI=1S/C30H28N4O4/c1-3-15-5-9-17(10-6-15)37-21-13-19(31)23-25(27(21)33)30(36)26-24(29(23)35)20(32)14-22(28(26)34)38-18-11-7-16(4-2)8-12-18/h5-14H,3-4,31-34H2,1-2H3
InChIKeyNHDNOEJXPHAPQC-UHFFFAOYSA-N
MW508.58 g/mol
LogP5.50
Rot. Bonds6

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

1,4,5,8-tetraamino-2,7-bis(4-ethylphenoxy)anthracene-9,10-dione (PubChem CID 71318972) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 1,4,5,8-tetraamino-2,7-bis(4-ethylphenoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4,5,8-tetraamino-2,7-bis(4-ethylphenoxy)anthracene-9,10-dione
PubChem CID71318972
Molecular FormulaC30H28N4O4
Molecular Weight508.58 g/mol
Exact Mass508.21
IUPAC Name1,4,5,8-tetraamino-2,7-bis(4-ethylphenoxy)anthracene-9,10-dione
SMILESCCc1ccc(Oc2cc(N)c3c(c2N)C(=O)c2c(N)c(Oc4ccc(CC)cc4)cc(N)c2C3=O)cc1
InChIInChI=1S/C30H28N4O4/c1-3-15-5-9-17(10-6-15)37-21-13-19(31)23-25(27(21)33)30(36)26-24(29(23)35)20(32)14-22(28(26)34)38-18-11-7-16(4-2)8-12-18/h5-14H,3-4,31-34H2,1-2H3
InChIKeyNHDNOEJXPHAPQC-UHFFFAOYSA-N
XLogP5.50
TPSA156.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 55.50
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-bromo-7-(4-ethylphenoxy)anthracene-9,10-dione
CID 71319017
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-chlorophenoxy)anthracene-9,10-dione
CID 71318965
1,4,5,8-tetraamino-2,6-bis(3-phenoxyphenoxy)anthracene-9,10-dione
CID 71318959
1,4,5,8-tetraamino-2,7-bis(3-pentylphenoxy)anthracene-9,10-dione
CID 71318976
1,4,5-triamino-2,6-bis(3,4-dimethylphenoxy)anthracene-9,10-dione
CID 71318961
2-(4-ethylphenoxy)-5-methylsulfonylaniline
CID 43448142
2-[4-(4-ethylphenyl)phenoxy]aniline
CID 170400080
4-(4-ethylphenoxy)-2-methoxyaniline
CID 63678406
4-(4-ethylphenoxy)-2-methylaniline
CID 26190351
2-[2-(4-ethylphenoxy)-5-fluorophenyl]ethanamine
CID 63817525
3-chloro-4-(4-ethylphenoxy)benzaldehyde
CID 81151574

Frequently Asked Questions

What is the IUPAC name of 1,4,5,8-tetraamino-2,7-bis(4-ethylphenoxy)anthracene-9,10-dione?
The IUPAC name of 1,4,5,8-tetraamino-2,7-bis(4-ethylphenoxy)anthracene-9,10-dione (CID 71318972) is 1,4,5,8-tetraamino-2,7-bis(4-ethylphenoxy)anthracene-9,10-dione.
What is the SMILES notation for 1,4,5,8-tetraamino-2,7-bis(4-ethylphenoxy)anthracene-9,10-dione?
The canonical SMILES for 1,4,5,8-tetraamino-2,7-bis(4-ethylphenoxy)anthracene-9,10-dione is CCc1ccc(Oc2cc(N)c3c(c2N)C(=O)c2c(N)c(Oc4ccc(CC)cc4)cc(N)c2C3=O)cc1.
What is the InChIKey of 1,4,5,8-tetraamino-2,7-bis(4-ethylphenoxy)anthracene-9,10-dione?
The InChIKey is NHDNOEJXPHAPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-3-15-5-9-17(10-6-15)37-21-13-19(31)23-25(27(21)33)30(36)26-24(29(23)35)20(32)14-22(28(26)34)38-18-11-7-16(4-2)8-12-18/h5-14H,3-4,31-34H2,1-2H3.
What are the key properties of 1,4,5,8-tetraamino-2,7-bis(4-ethylphenoxy)anthracene-9,10-dione?
1,4,5,8-tetraamino-2,7-bis(4-ethylphenoxy)anthracene-9,10-dione has a molecular weight of 508.58 g/mol, XLogP of 5.50, 6 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-ethylphenoxy)anthracene-9,10-dione is sourced from PubChem (CID 71318972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).