5,8-bis[2,6-dimethyl-4-[2-(3-methylpentan-3-yloxy)ethoxy]anilino]-1,9a-dihydroanthracene-9,10-dione

C46H60N2O6 — CID 123537803

IUPAC5,8-bis[2,6-dimethyl-4-[2-(3-methylpentan-3-yloxy)ethoxy]anilino]-1,9a-dihydroanthracene-9,10-dione
SMILESCCC(C)(CC)OCCOc1cc(C)c(Nc2ccc(Nc3c(C)cc(OCCOC(C)(CC)CC)cc3C)c3c2C(=O)C2=CC=CCC2C3=O)c(C)c1
InChIInChI=1S/C46H60N2O6/c1-11-45(9,12-2)53-23-21-51-33-25-29(5)41(30(6)26-33)47-37-19-20-38(40-39(37)43(49)35-17-15-16-18-36(35)44(40)50)48-42-31(7)27-34(28-32(42)8)52-22-24-54-46(10,13-3)14-4/h15-17,19-20,25-28,36,47-48H,11-14,18,21-24H2,1-10H3
InChIKeyLKVJUGNKHSYQNM-UHFFFAOYSA-N
MW736.99 g/mol
LogP11.24
Rot. Bonds18

About 5,8-bis[2,6-dimethyl-4-[2-(3-methylpentan-3-yloxy)ethoxy]anilino]-1,9a-dihydroanthracene-9,10-dione

5,8-bis[2,6-dimethyl-4-[2-(3-methylpentan-3-yloxy)ethoxy]anilino]-1,9a-dihydroanthracene-9,10-dione (PubChem CID 123537803) has the molecular formula C46H60N2O6 and a molecular weight of 736.99 g/mol. Its IUPAC name is 5,8-bis[2,6-dimethyl-4-[2-(3-methylpentan-3-yloxy)ethoxy]anilino]-1,9a-dihydroanthracene-9,10-dione.

Molecular Properties

Compound Name5,8-bis[2,6-dimethyl-4-[2-(3-methylpentan-3-yloxy)ethoxy]anilino]-1,9a-dihydroanthracene-9,10-dione
PubChem CID123537803
Molecular FormulaC46H60N2O6
Molecular Weight736.99 g/mol
Exact Mass736.45
IUPAC Name5,8-bis[2,6-dimethyl-4-[2-(3-methylpentan-3-yloxy)ethoxy]anilino]-1,9a-dihydroanthracene-9,10-dione
SMILESCCC(C)(CC)OCCOc1cc(C)c(Nc2ccc(Nc3c(C)cc(OCCOC(C)(CC)CC)cc3C)c3c2C(=O)C2=CC=CCC2C3=O)c(C)c1
InChIInChI=1S/C46H60N2O6/c1-11-45(9,12-2)53-23-21-51-33-25-29(5)41(30(6)26-33)47-37-19-20-38(40-39(37)43(49)35-17-15-16-18-36(35)44(40)50)48-42-31(7)27-34(28-32(42)8)52-22-24-54-46(10,13-3)14-4/h15-17,19-20,25-28,36,47-48H,11-14,18,21-24H2,1-10H3
InChIKeyLKVJUGNKHSYQNM-UHFFFAOYSA-N
XLogP11.24
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.99
LogP ≤ 511.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-bis[2,6-dimethyl-4-[2-(3-methylpentan-3-yloxy)ethoxy]anilino]-1,9a-dihydroanthracene-9,10-dione?
The IUPAC name of 5,8-bis[2,6-dimethyl-4-[2-(3-methylpentan-3-yloxy)ethoxy]anilino]-1,9a-dihydroanthracene-9,10-dione (CID 123537803) is 5,8-bis[2,6-dimethyl-4-[2-(3-methylpentan-3-yloxy)ethoxy]anilino]-1,9a-dihydroanthracene-9,10-dione.
What is the SMILES notation for 5,8-bis[2,6-dimethyl-4-[2-(3-methylpentan-3-yloxy)ethoxy]anilino]-1,9a-dihydroanthracene-9,10-dione?
The canonical SMILES for 5,8-bis[2,6-dimethyl-4-[2-(3-methylpentan-3-yloxy)ethoxy]anilino]-1,9a-dihydroanthracene-9,10-dione is CCC(C)(CC)OCCOc1cc(C)c(Nc2ccc(Nc3c(C)cc(OCCOC(C)(CC)CC)cc3C)c3c2C(=O)C2=CC=CCC2C3=O)c(C)c1.
What is the InChIKey of 5,8-bis[2,6-dimethyl-4-[2-(3-methylpentan-3-yloxy)ethoxy]anilino]-1,9a-dihydroanthracene-9,10-dione?
The InChIKey is LKVJUGNKHSYQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N2O6/c1-11-45(9,12-2)53-23-21-51-33-25-29(5)41(30(6)26-33)47-37-19-20-38(40-39(37)43(49)35-17-15-16-18-36(35)44(40)50)48-42-31(7)27-34(28-32(42)8)52-22-24-54-46(10,13-3)14-4/h15-17,19-20,25-28,36,47-48H,11-14,18,21-24H2,1-10H3.
What are the key properties of 5,8-bis[2,6-dimethyl-4-[2-(3-methylpentan-3-yloxy)ethoxy]anilino]-1,9a-dihydroanthracene-9,10-dione?
5,8-bis[2,6-dimethyl-4-[2-(3-methylpentan-3-yloxy)ethoxy]anilino]-1,9a-dihydroanthracene-9,10-dione has a molecular weight of 736.99 g/mol, XLogP of 11.24, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis[2,6-dimethyl-4-[2-(3-methylpentan-3-yloxy)ethoxy]anilino]-1,9a-dihydroanthracene-9,10-dione is sourced from PubChem (CID 123537803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).