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

C30H28N4O6 — CID 71318986

IUPAC1,4,5,8-tetraamino-2,7-bis(4-ethoxyphenoxy)anthracene-9,10-dione
SMILESCCOc1ccc(Oc2cc(N)c3c(c2N)C(=O)c2c(N)c(Oc4ccc(OCC)cc4)cc(N)c2C3=O)cc1
InChIInChI=1S/C30H28N4O6/c1-3-37-15-5-9-17(10-6-15)39-21-13-19(31)23-25(27(21)33)30(36)26-24(29(23)35)20(32)14-22(28(26)34)40-18-11-7-16(8-12-18)38-4-2/h5-14H,3-4,31-34H2,1-2H3
InChIKeyXXRKVRCENXPCBD-UHFFFAOYSA-N
MW540.58 g/mol
LogP5.17
Rot. Bonds8

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

1,4,5,8-tetraamino-2,7-bis(4-ethoxyphenoxy)anthracene-9,10-dione (PubChem CID 71318986) has the molecular formula C30H28N4O6 and a molecular weight of 540.58 g/mol. Its IUPAC name is 1,4,5,8-tetraamino-2,7-bis(4-ethoxyphenoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4,5,8-tetraamino-2,7-bis(4-ethoxyphenoxy)anthracene-9,10-dione
PubChem CID71318986
Molecular FormulaC30H28N4O6
Molecular Weight540.58 g/mol
Exact Mass540.20
IUPAC Name1,4,5,8-tetraamino-2,7-bis(4-ethoxyphenoxy)anthracene-9,10-dione
SMILESCCOc1ccc(Oc2cc(N)c3c(c2N)C(=O)c2c(N)c(Oc4ccc(OCC)cc4)cc(N)c2C3=O)cc1
InChIInChI=1S/C30H28N4O6/c1-3-37-15-5-9-17(10-6-15)39-21-13-19(31)23-25(27(21)33)30(36)26-24(29(23)35)20(32)14-22(28(26)34)40-18-11-7-16(8-12-18)38-4-2/h5-14H,3-4,31-34H2,1-2H3
InChIKeyXXRKVRCENXPCBD-UHFFFAOYSA-N
XLogP5.17
TPSA175.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 55.17
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'}

Analyze 1,4,5,8-tetraamino-2,7-bis(4-ethoxyphenoxy)anthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4,5,8-tetraamino-2,7-bis(2-ethoxyphenoxy)anthracene-9,10-dione
CID 71318984
1,4,5,8-tetraamino-2-bromo-7-(4-ethylphenoxy)anthracene-9,10-dione
CID 71319017
1,4,5,8-tetraamino-2,7-bis(3-pentylphenoxy)anthracene-9,10-dione
CID 71318976
2-(4-ethoxyphenoxy)-4-methylaniline
CID 26189599
2-(4-ethoxyphenoxy)-5-fluoroaniline
CID 19627143
3-amino-4-(4-ethoxyphenoxy)benzamide
CID 43448507
2-(4-ethoxyphenoxy)-5-nitroaniline
CID 62506652
5-bromo-2-(4-ethoxyphenoxy)-4-fluoroaniline
CID 66111157
1,4,5,8-tetraamino-2,7-bis(3-phenylpropoxy)anthracene-9,10-dione
CID 71319004
3-amino-4-(4-ethoxyphenoxy)-N-methylbenzamide
CID 82992417
4-(4-ethoxyphenoxy)-2-propoxyaniline
CID 63676127
3-(difluoromethyl)-4-(4-ethoxyphenoxy)aniline
CID 63736549

Frequently Asked Questions

What is the IUPAC name of 1,4,5,8-tetraamino-2,7-bis(4-ethoxyphenoxy)anthracene-9,10-dione?
The IUPAC name of 1,4,5,8-tetraamino-2,7-bis(4-ethoxyphenoxy)anthracene-9,10-dione (CID 71318986) is 1,4,5,8-tetraamino-2,7-bis(4-ethoxyphenoxy)anthracene-9,10-dione.
What is the SMILES notation for 1,4,5,8-tetraamino-2,7-bis(4-ethoxyphenoxy)anthracene-9,10-dione?
The canonical SMILES for 1,4,5,8-tetraamino-2,7-bis(4-ethoxyphenoxy)anthracene-9,10-dione is CCOc1ccc(Oc2cc(N)c3c(c2N)C(=O)c2c(N)c(Oc4ccc(OCC)cc4)cc(N)c2C3=O)cc1.
What is the InChIKey of 1,4,5,8-tetraamino-2,7-bis(4-ethoxyphenoxy)anthracene-9,10-dione?
The InChIKey is XXRKVRCENXPCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O6/c1-3-37-15-5-9-17(10-6-15)39-21-13-19(31)23-25(27(21)33)30(36)26-24(29(23)35)20(32)14-22(28(26)34)40-18-11-7-16(8-12-18)38-4-2/h5-14H,3-4,31-34H2,1-2H3.
What are the key properties of 1,4,5,8-tetraamino-2,7-bis(4-ethoxyphenoxy)anthracene-9,10-dione?
1,4,5,8-tetraamino-2,7-bis(4-ethoxyphenoxy)anthracene-9,10-dione has a molecular weight of 540.58 g/mol, XLogP of 5.17, 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-2,7-bis(4-ethoxyphenoxy)anthracene-9,10-dione is sourced from PubChem (CID 71318986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).