1-(4-butoxy-3,5-dimethylanilino)-5-[3,5-dimethyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]anilino]anthracene-9,10-dione

C52H66N2O4 — CID 59342729

IUPAC1-(4-butoxy-3,5-dimethylanilino)-5-[3,5-dimethyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]anilino]anthracene-9,10-dione
SMILESCCCCCC1CCC(C2CCC(COc3c(C)cc(Nc4cccc5c4C(=O)c4cccc(Nc6cc(C)c(OCCCC)c(C)c6)c4C5=O)cc3C)CC2)CC1
InChIInChI=1S/C52H66N2O4/c1-7-9-11-14-37-19-23-39(24-20-37)40-25-21-38(22-26-40)32-58-52-35(5)30-42(31-36(52)6)54-46-18-13-16-44-48(46)50(56)43-15-12-17-45(47(43)49(44)55)53-41-28-33(3)51(34(4)29-41)57-27-10-8-2/h12-13,15-18,28-31,37-40,53-54H,7-11,14,19-27,32H2,1-6H3
InChIKeyDBJQZVHKJBHJAU-UHFFFAOYSA-N
MW783.11 g/mol
LogP13.93
Rot. Bonds16

About 1-(4-butoxy-3,5-dimethylanilino)-5-[3,5-dimethyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]anilino]anthracene-9,10-dione

1-(4-butoxy-3,5-dimethylanilino)-5-[3,5-dimethyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]anilino]anthracene-9,10-dione (PubChem CID 59342729) has the molecular formula C52H66N2O4 and a molecular weight of 783.11 g/mol. Its IUPAC name is 1-(4-butoxy-3,5-dimethylanilino)-5-[3,5-dimethyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]anilino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-(4-butoxy-3,5-dimethylanilino)-5-[3,5-dimethyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]anilino]anthracene-9,10-dione
PubChem CID59342729
Molecular FormulaC52H66N2O4
Molecular Weight783.11 g/mol
Exact Mass782.50
IUPAC Name1-(4-butoxy-3,5-dimethylanilino)-5-[3,5-dimethyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]anilino]anthracene-9,10-dione
SMILESCCCCCC1CCC(C2CCC(COc3c(C)cc(Nc4cccc5c4C(=O)c4cccc(Nc6cc(C)c(OCCCC)c(C)c6)c4C5=O)cc3C)CC2)CC1
InChIInChI=1S/C52H66N2O4/c1-7-9-11-14-37-19-23-39(24-20-37)40-25-21-38(22-26-40)32-58-52-35(5)30-42(31-36(52)6)54-46-18-13-16-44-48(46)50(56)43-15-12-17-45(47(43)49(44)55)53-41-28-33(3)51(34(4)29-41)57-27-10-8-2/h12-13,15-18,28-31,37-40,53-54H,7-11,14,19-27,32H2,1-6H3
InChIKeyDBJQZVHKJBHJAU-UHFFFAOYSA-N
XLogP13.93
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.11
LogP ≤ 513.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-3,5-dimethylanilino)-5-[3,5-dimethyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]anilino]anthracene-9,10-dione?
The IUPAC name of 1-(4-butoxy-3,5-dimethylanilino)-5-[3,5-dimethyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]anilino]anthracene-9,10-dione (CID 59342729) is 1-(4-butoxy-3,5-dimethylanilino)-5-[3,5-dimethyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]anilino]anthracene-9,10-dione.
What is the SMILES notation for 1-(4-butoxy-3,5-dimethylanilino)-5-[3,5-dimethyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]anilino]anthracene-9,10-dione?
The canonical SMILES for 1-(4-butoxy-3,5-dimethylanilino)-5-[3,5-dimethyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]anilino]anthracene-9,10-dione is CCCCCC1CCC(C2CCC(COc3c(C)cc(Nc4cccc5c4C(=O)c4cccc(Nc6cc(C)c(OCCCC)c(C)c6)c4C5=O)cc3C)CC2)CC1.
What is the InChIKey of 1-(4-butoxy-3,5-dimethylanilino)-5-[3,5-dimethyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]anilino]anthracene-9,10-dione?
The InChIKey is DBJQZVHKJBHJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66N2O4/c1-7-9-11-14-37-19-23-39(24-20-37)40-25-21-38(22-26-40)32-58-52-35(5)30-42(31-36(52)6)54-46-18-13-16-44-48(46)50(56)43-15-12-17-45(47(43)49(44)55)53-41-28-33(3)51(34(4)29-41)57-27-10-8-2/h12-13,15-18,28-31,37-40,53-54H,7-11,14,19-27,32H2,1-6H3.
What are the key properties of 1-(4-butoxy-3,5-dimethylanilino)-5-[3,5-dimethyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]anilino]anthracene-9,10-dione?
1-(4-butoxy-3,5-dimethylanilino)-5-[3,5-dimethyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]anilino]anthracene-9,10-dione has a molecular weight of 783.11 g/mol, XLogP of 13.93, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-3,5-dimethylanilino)-5-[3,5-dimethyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]anilino]anthracene-9,10-dione is sourced from PubChem (CID 59342729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).