1,4,5,8-tetraamino-2,7-bis(3-pentylphenoxy)anthracene-9,10-dione

C36H40N4O4 — CID 71318976

IUPAC1,4,5,8-tetraamino-2,7-bis(3-pentylphenoxy)anthracene-9,10-dione
SMILESCCCCCc1cccc(Oc2cc(N)c3c(c2N)C(=O)c2c(N)c(Oc4cccc(CCCCC)c4)cc(N)c2C3=O)c1
InChIInChI=1S/C36H40N4O4/c1-3-5-7-11-21-13-9-15-23(17-21)43-27-19-25(37)29-31(33(27)39)36(42)32-30(35(29)41)26(38)20-28(34(32)40)44-24-16-10-14-22(18-24)12-8-6-4-2/h9-10,13-20H,3-8,11-12,37-40H2,1-2H3
InChIKeyCJOIXTJTIPPACY-UHFFFAOYSA-N
MW592.74 g/mol
LogP7.84
Rot. Bonds12

About 1,4,5,8-tetraamino-2,7-bis(3-pentylphenoxy)anthracene-9,10-dione

1,4,5,8-tetraamino-2,7-bis(3-pentylphenoxy)anthracene-9,10-dione (PubChem CID 71318976) has the molecular formula C36H40N4O4 and a molecular weight of 592.74 g/mol. Its IUPAC name is 1,4,5,8-tetraamino-2,7-bis(3-pentylphenoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4,5,8-tetraamino-2,7-bis(3-pentylphenoxy)anthracene-9,10-dione
PubChem CID71318976
Molecular FormulaC36H40N4O4
Molecular Weight592.74 g/mol
Exact Mass592.30
IUPAC Name1,4,5,8-tetraamino-2,7-bis(3-pentylphenoxy)anthracene-9,10-dione
SMILESCCCCCc1cccc(Oc2cc(N)c3c(c2N)C(=O)c2c(N)c(Oc4cccc(CCCCC)c4)cc(N)c2C3=O)c1
InChIInChI=1S/C36H40N4O4/c1-3-5-7-11-21-13-9-15-23(17-21)43-27-19-25(37)29-31(33(27)39)36(42)32-30(35(29)41)26(38)20-28(34(32)40)44-24-16-10-14-22(18-24)12-8-6-4-2/h9-10,13-20H,3-8,11-12,37-40H2,1-2H3
InChIKeyCJOIXTJTIPPACY-UHFFFAOYSA-N
XLogP7.84
TPSA156.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 57.84
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1,4,5,8-tetraamino-2,6-bis(3-phenoxyphenoxy)anthracene-9,10-dione
CID 71318959
1,4,5,8-tetraamino-2,7-bis(4-ethoxyphenoxy)anthracene-9,10-dione
CID 71318986
1-benzyl-2-(3-pentylphenoxy)benzene
CID 58062192
3-hydroxy-4-(3-undecylphenoxy)benzenesulfonic acid
CID 101295572
4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291420
1-pentyl-3-(4-propylphenoxy)benzene
CID 58062247
sodium 2-(3-heptylphenoxy)-6-sulfophenolate
CID 101291825
1-methoxy-3-nonadecylbenzene
CID 154507578
potassium 3-(3-hexylphenoxy)-4-sulfophenolate
CID 101291436
sodium 3-(3-octylphenoxy)-4-sulfophenolate
CID 101293842
sodium 4-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296523
potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296684

Frequently Asked Questions

What is the IUPAC name of 1,4,5,8-tetraamino-2,7-bis(3-pentylphenoxy)anthracene-9,10-dione?
The IUPAC name of 1,4,5,8-tetraamino-2,7-bis(3-pentylphenoxy)anthracene-9,10-dione (CID 71318976) is 1,4,5,8-tetraamino-2,7-bis(3-pentylphenoxy)anthracene-9,10-dione.
What is the SMILES notation for 1,4,5,8-tetraamino-2,7-bis(3-pentylphenoxy)anthracene-9,10-dione?
The canonical SMILES for 1,4,5,8-tetraamino-2,7-bis(3-pentylphenoxy)anthracene-9,10-dione is CCCCCc1cccc(Oc2cc(N)c3c(c2N)C(=O)c2c(N)c(Oc4cccc(CCCCC)c4)cc(N)c2C3=O)c1.
What is the InChIKey of 1,4,5,8-tetraamino-2,7-bis(3-pentylphenoxy)anthracene-9,10-dione?
The InChIKey is CJOIXTJTIPPACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O4/c1-3-5-7-11-21-13-9-15-23(17-21)43-27-19-25(37)29-31(33(27)39)36(42)32-30(35(29)41)26(38)20-28(34(32)40)44-24-16-10-14-22(18-24)12-8-6-4-2/h9-10,13-20H,3-8,11-12,37-40H2,1-2H3.
What are the key properties of 1,4,5,8-tetraamino-2,7-bis(3-pentylphenoxy)anthracene-9,10-dione?
1,4,5,8-tetraamino-2,7-bis(3-pentylphenoxy)anthracene-9,10-dione has a molecular weight of 592.74 g/mol, XLogP of 7.84, 12 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(3-pentylphenoxy)anthracene-9,10-dione is sourced from PubChem (CID 71318976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).