4-anilino-8-(4-chloroanilino)-2,6-bis(4-decylphenoxy)-1,5-dihydroxyanthracene-9,10-dione

C58H65ClN2O6 — CID 172547669

IUPAC4-anilino-8-(4-chloroanilino)-2,6-bis(4-decylphenoxy)-1,5-dihydroxyanthracene-9,10-dione
SMILESCCCCCCCCCCc1ccc(Oc2cc(Nc3ccccc3)c3c(c2O)C(=O)c2c(Nc4ccc(Cl)cc4)cc(Oc4ccc(CCCCCCCCCC)cc4)c(O)c2C3=O)cc1
InChIInChI=1S/C58H65ClN2O6/c1-3-5-7-9-11-13-15-18-22-40-26-34-45(35-27-40)66-49-38-47(60-43-24-20-17-21-25-43)51-53(55(49)62)58(65)52-48(61-44-32-30-42(59)31-33-44)39-50(56(63)54(52)57(51)64)67-46-36-28-41(29-37-46)23-19-16-14-12-10-8-6-4-2/h17,20-21,24-39,60-63H,3-16,18-19,22-23H2,1-2H3
InChIKeyYTYHGKRWVMLVGD-UHFFFAOYSA-N
MW921.62 g/mol
LogP16.96
Rot. Bonds26

About 4-anilino-8-(4-chloroanilino)-2,6-bis(4-decylphenoxy)-1,5-dihydroxyanthracene-9,10-dione

4-anilino-8-(4-chloroanilino)-2,6-bis(4-decylphenoxy)-1,5-dihydroxyanthracene-9,10-dione (PubChem CID 172547669) has the molecular formula C58H65ClN2O6 and a molecular weight of 921.62 g/mol. Its IUPAC name is 4-anilino-8-(4-chloroanilino)-2,6-bis(4-decylphenoxy)-1,5-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name4-anilino-8-(4-chloroanilino)-2,6-bis(4-decylphenoxy)-1,5-dihydroxyanthracene-9,10-dione
PubChem CID172547669
Molecular FormulaC58H65ClN2O6
Molecular Weight921.62 g/mol
Exact Mass920.45
IUPAC Name4-anilino-8-(4-chloroanilino)-2,6-bis(4-decylphenoxy)-1,5-dihydroxyanthracene-9,10-dione
SMILESCCCCCCCCCCc1ccc(Oc2cc(Nc3ccccc3)c3c(c2O)C(=O)c2c(Nc4ccc(Cl)cc4)cc(Oc4ccc(CCCCCCCCCC)cc4)c(O)c2C3=O)cc1
InChIInChI=1S/C58H65ClN2O6/c1-3-5-7-9-11-13-15-18-22-40-26-34-45(35-27-40)66-49-38-47(60-43-24-20-17-21-25-43)51-53(55(49)62)58(65)52-48(61-44-32-30-42(59)31-33-44)39-50(56(63)54(52)57(51)64)67-46-36-28-41(29-37-46)23-19-16-14-12-10-8-6-4-2/h17,20-21,24-39,60-63H,3-16,18-19,22-23H2,1-2H3
InChIKeyYTYHGKRWVMLVGD-UHFFFAOYSA-N
XLogP16.96
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.62
LogP ≤ 516.96
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': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2,6-bis[4-(4-butylcyclohexyl)phenoxy]-4-(4-fluoroanilino)-8-(4-heptylanilino)-1,5-dihydroxyanthracene-9,10-dione
CID 172539133
methyl 2-[[5-(2-cyanoanilino)-4,8-dihydroxy-3,7-bis(4-nonylphenoxy)-9,10-dioxoanthracen-1-yl]amino]benzoate
CID 172547675
4-amino-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-8-(4-hexylanilino)-1,5-dihydroxyanthracene-9,10-dione
CID 170778624
4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(2-methylanilino)anthracene-9,10-dione
CID 172539118
(4-butylcyclohexyl) 4-[[5-(4-butylanilino)-4,8-dihydroxy-9,10-dioxo-3,7-bis[4-(4-pentylcyclohexyl)phenoxy]anthracen-1-yl]amino]benzoate
CID 176786544
[4-[[5-(4-butylanilino)-3,7-bis[4-(4-butylcyclohexyl)phenoxy]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]phenyl] 4-butylbenzoate
CID 176786543
(4-butylphenyl) 1-amino-4-(4-hexylanilino)-9,10-dioxoanthracene-2-carboxylate
CID 90068744
1,8-bis(4-dodecylanilino)anthracene-9,10-dione
CID 5463778
sodium 4-[[16-benzoyl-8,15-dioxo-12-(4-pentylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonate
CID 59979959
2-(4-decylanilino)benzoic acid
CID 44539112
2-hydroxy-3-(4-tetradecylphenoxy)benzenesulfonic acid
CID 101296988
1-heptadecyl-2-(4-heptadecylphenoxy)benzene
CID 101292205

Frequently Asked Questions

What is the IUPAC name of 4-anilino-8-(4-chloroanilino)-2,6-bis(4-decylphenoxy)-1,5-dihydroxyanthracene-9,10-dione?
The IUPAC name of 4-anilino-8-(4-chloroanilino)-2,6-bis(4-decylphenoxy)-1,5-dihydroxyanthracene-9,10-dione (CID 172547669) is 4-anilino-8-(4-chloroanilino)-2,6-bis(4-decylphenoxy)-1,5-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 4-anilino-8-(4-chloroanilino)-2,6-bis(4-decylphenoxy)-1,5-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 4-anilino-8-(4-chloroanilino)-2,6-bis(4-decylphenoxy)-1,5-dihydroxyanthracene-9,10-dione is CCCCCCCCCCc1ccc(Oc2cc(Nc3ccccc3)c3c(c2O)C(=O)c2c(Nc4ccc(Cl)cc4)cc(Oc4ccc(CCCCCCCCCC)cc4)c(O)c2C3=O)cc1.
What is the InChIKey of 4-anilino-8-(4-chloroanilino)-2,6-bis(4-decylphenoxy)-1,5-dihydroxyanthracene-9,10-dione?
The InChIKey is YTYHGKRWVMLVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H65ClN2O6/c1-3-5-7-9-11-13-15-18-22-40-26-34-45(35-27-40)66-49-38-47(60-43-24-20-17-21-25-43)51-53(55(49)62)58(65)52-48(61-44-32-30-42(59)31-33-44)39-50(56(63)54(52)57(51)64)67-46-36-28-41(29-37-46)23-19-16-14-12-10-8-6-4-2/h17,20-21,24-39,60-63H,3-16,18-19,22-23H2,1-2H3.
What are the key properties of 4-anilino-8-(4-chloroanilino)-2,6-bis(4-decylphenoxy)-1,5-dihydroxyanthracene-9,10-dione?
4-anilino-8-(4-chloroanilino)-2,6-bis(4-decylphenoxy)-1,5-dihydroxyanthracene-9,10-dione has a molecular weight of 921.62 g/mol, XLogP of 16.96, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-8-(4-chloroanilino)-2,6-bis(4-decylphenoxy)-1,5-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 172547669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).