4-amino-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-8-(4-hexylanilino)-1,5-dihydroxyanthracene-9,10-dione

C58H70N2O6 — CID 170778624

IUPAC4-amino-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-8-(4-hexylanilino)-1,5-dihydroxyanthracene-9,10-dione
SMILESCCCCCCc1ccc(Nc2cc(Oc3ccc(C4CCC(CCCC)CC4)cc3)c(O)c3c2C(=O)c2c(O)c(Oc4ccc(C5CCC(CCCC)CC5)cc4)cc(N)c2C3=O)cc1
InChIInChI=1S/C58H70N2O6/c1-4-7-10-11-14-39-19-29-44(30-20-39)60-48-36-50(66-46-33-27-43(28-34-46)41-23-17-38(18-24-41)13-9-6-3)56(62)54-52(48)58(64)53-51(57(54)63)47(59)35-49(55(53)61)65-45-31-25-42(26-32-45)40-21-15-37(16-22-40)12-8-5-2/h19-20,25-38,40-41,60-62H,4-18,21-24,59H2,1-3H3
InChIKeyHDNCDBJHTSFHJN-UHFFFAOYSA-N
MW891.21 g/mol
LogP15.83
Rot. Bonds19

About 4-amino-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-8-(4-hexylanilino)-1,5-dihydroxyanthracene-9,10-dione

4-amino-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-8-(4-hexylanilino)-1,5-dihydroxyanthracene-9,10-dione (PubChem CID 170778624) has the molecular formula C58H70N2O6 and a molecular weight of 891.21 g/mol. Its IUPAC name is 4-amino-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-8-(4-hexylanilino)-1,5-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name4-amino-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-8-(4-hexylanilino)-1,5-dihydroxyanthracene-9,10-dione
PubChem CID170778624
Molecular FormulaC58H70N2O6
Molecular Weight891.21 g/mol
Exact Mass890.52
IUPAC Name4-amino-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-8-(4-hexylanilino)-1,5-dihydroxyanthracene-9,10-dione
SMILESCCCCCCc1ccc(Nc2cc(Oc3ccc(C4CCC(CCCC)CC4)cc3)c(O)c3c2C(=O)c2c(O)c(Oc4ccc(C5CCC(CCCC)CC5)cc4)cc(N)c2C3=O)cc1
InChIInChI=1S/C58H70N2O6/c1-4-7-10-11-14-39-19-29-44(30-20-39)60-48-36-50(66-46-33-27-43(28-34-46)41-23-17-38(18-24-41)13-9-6-3)56(62)54-52(48)58(64)53-51(57(54)63)47(59)35-49(55(53)61)65-45-31-25-42(26-32-45)40-21-15-37(16-22-40)12-8-5-2/h19-20,25-38,40-41,60-62H,4-18,21-24,59H2,1-3H3
InChIKeyHDNCDBJHTSFHJN-UHFFFAOYSA-N
XLogP15.83
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.21
LogP ≤ 515.83
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'}, {'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
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-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-[3-(trifluoromethyl)anilino]anthracene-9,10-dione
CID 172539135
4-(4-butoxyanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(4-isocyanoanilino)anthracene-9,10-dione
CID 172539125
4-[[3,7-bis[4-(4-butylcyclohexyl)phenoxy]-5-[4-(2-ethylhexoxy)anilino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]benzonitrile
CID 172539122
4-anilino-8-(4-chloroanilino)-2,6-bis(4-decylphenoxy)-1,5-dihydroxyanthracene-9,10-dione
CID 172547669
1-pentyl-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 20677014
(4-butylcyclohexyl) 1-amino-4-(4-octylanilino)-9,10-dioxoanthracene-2-carboxylate
CID 14149643
1-amino-5-anilino-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]-4-propylsulfanylanthracene-9,10-dione
CID 59222153
methyl 2-[[5-(2-cyanoanilino)-4,8-dihydroxy-3,7-bis(4-nonylphenoxy)-9,10-dioxoanthracen-1-yl]amino]benzoate
CID 172547675

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-8-(4-hexylanilino)-1,5-dihydroxyanthracene-9,10-dione?
The IUPAC name of 4-amino-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-8-(4-hexylanilino)-1,5-dihydroxyanthracene-9,10-dione (CID 170778624) is 4-amino-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-8-(4-hexylanilino)-1,5-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 4-amino-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-8-(4-hexylanilino)-1,5-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 4-amino-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-8-(4-hexylanilino)-1,5-dihydroxyanthracene-9,10-dione is CCCCCCc1ccc(Nc2cc(Oc3ccc(C4CCC(CCCC)CC4)cc3)c(O)c3c2C(=O)c2c(O)c(Oc4ccc(C5CCC(CCCC)CC5)cc4)cc(N)c2C3=O)cc1.
What is the InChIKey of 4-amino-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-8-(4-hexylanilino)-1,5-dihydroxyanthracene-9,10-dione?
The InChIKey is HDNCDBJHTSFHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70N2O6/c1-4-7-10-11-14-39-19-29-44(30-20-39)60-48-36-50(66-46-33-27-43(28-34-46)41-23-17-38(18-24-41)13-9-6-3)56(62)54-52(48)58(64)53-51(57(54)63)47(59)35-49(55(53)61)65-45-31-25-42(26-32-45)40-21-15-37(16-22-40)12-8-5-2/h19-20,25-38,40-41,60-62H,4-18,21-24,59H2,1-3H3.
What are the key properties of 4-amino-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-8-(4-hexylanilino)-1,5-dihydroxyanthracene-9,10-dione?
4-amino-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-8-(4-hexylanilino)-1,5-dihydroxyanthracene-9,10-dione has a molecular weight of 891.21 g/mol, XLogP of 15.83, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-8-(4-hexylanilino)-1,5-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 170778624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).