[4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9-[2-[4-(dimethylamino)phenyl]ethynyl]-10-[2-(4-nitrophenyl)ethynyl]anthracen-2-yl]-2,6-ditert-butylphenyl] acetate

C64H66N2O6 — CID 122390557

IUPAC[4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9-[2-[4-(dimethylamino)phenyl]ethynyl]-10-[2-(4-nitrophenyl)ethynyl]anthracen-2-yl]-2,6-ditert-butylphenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(-c2ccc3c(C#Cc4ccc([N+](=O)[O-])cc4)c4ccc(-c5cc(C(C)(C)C)c(OC(C)=O)c(C(C)(C)C)c5)cc4c(C#Cc4ccc(N(C)C)cc4)c3c2)cc1C(C)(C)C
InChIInChI=1S/C64H66N2O6/c1-39(67)71-59-55(61(3,4)5)35-45(36-56(59)62(6,7)8)43-23-31-50-49(29-21-42-19-27-48(28-20-42)66(69)70)51-32-24-44(46-37-57(63(9,10)11)60(72-40(2)68)58(38-46)64(12,13)14)34-54(51)52(53(50)33-43)30-22-41-17-25-47(26-18-41)65(15)16/h17-20,23-28,31-38H,1-16H3
InChIKeyLRAAKBYELUFVTB-UHFFFAOYSA-N
MW959.24 g/mol
LogP15.14
Rot. Bonds6

About [4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9-[2-[4-(dimethylamino)phenyl]ethynyl]-10-[2-(4-nitrophenyl)ethynyl]anthracen-2-yl]-2,6-ditert-butylphenyl] acetate

[4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9-[2-[4-(dimethylamino)phenyl]ethynyl]-10-[2-(4-nitrophenyl)ethynyl]anthracen-2-yl]-2,6-ditert-butylphenyl] acetate (PubChem CID 122390557) has the molecular formula C64H66N2O6 and a molecular weight of 959.24 g/mol. Its IUPAC name is [4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9-[2-[4-(dimethylamino)phenyl]ethynyl]-10-[2-(4-nitrophenyl)ethynyl]anthracen-2-yl]-2,6-ditert-butylphenyl] acetate.

Molecular Properties

Compound Name[4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9-[2-[4-(dimethylamino)phenyl]ethynyl]-10-[2-(4-nitrophenyl)ethynyl]anthracen-2-yl]-2,6-ditert-butylphenyl] acetate
PubChem CID122390557
Molecular FormulaC64H66N2O6
Molecular Weight959.24 g/mol
Exact Mass958.49
IUPAC Name[4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9-[2-[4-(dimethylamino)phenyl]ethynyl]-10-[2-(4-nitrophenyl)ethynyl]anthracen-2-yl]-2,6-ditert-butylphenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(-c2ccc3c(C#Cc4ccc([N+](=O)[O-])cc4)c4ccc(-c5cc(C(C)(C)C)c(OC(C)=O)c(C(C)(C)C)c5)cc4c(C#Cc4ccc(N(C)C)cc4)c3c2)cc1C(C)(C)C
InChIInChI=1S/C64H66N2O6/c1-39(67)71-59-55(61(3,4)5)35-45(36-56(59)62(6,7)8)43-23-31-50-49(29-21-42-19-27-48(28-20-42)66(69)70)51-32-24-44(46-37-57(63(9,10)11)60(72-40(2)68)58(38-46)64(12,13)14)34-54(51)52(53(50)33-43)30-22-41-17-25-47(26-18-41)65(15)16/h17-20,23-28,31-38H,1-16H3
InChIKeyLRAAKBYELUFVTB-UHFFFAOYSA-N
XLogP15.14
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.24
LogP ≤ 515.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9-[2-[4-(dimethylamino)phenyl]ethynyl]-10-[2-(4-nitrophenyl)ethynyl]anthracen-2-yl]-2,6-ditert-butylphenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[6-(4-acetyloxy-3,5-ditert-butylphenyl)-9-bromo-10-(3-hydroxy-3-methylbut-1-ynyl)anthracen-2-yl]-2,6-ditert-butylphenyl] acetate
CID 122227163
[4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9,10-dibromoanthracen-2-yl]-2,6-ditert-butylphenyl] acetate
CID 177478950
N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline
CID 102104003
4-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline
CID 101353728
(2-tert-butyl-4-nitrophenyl) acetate
CID 151212861
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
4-[6-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)-2-pyridinyl]-N,N-dimethylaniline
CID 19421082
4-[2-[9-(4-ethynylphenyl)-6-[2-(4-nitrophenyl)ethynyl]carbazol-3-yl]ethynyl]-N,N-dimethylaniline
CID 11017140
4-[3-[2-[4-(dimethylamino)phenyl]ethynyl]-4-[2-(4-nitrophenyl)ethynyl]-6-tri(propan-2-yl)silylhex-3-en-1,5-diynyl]-N,N-dimethylaniline
CID 15807635
bis(1,1'-biphenyl);(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate;hydrate
CID 174843318
trisodium;(4-nitrophenyl) acetate;phosphate
CID 175833825
bis[2-methyl-4-(4-nitrophenyl)but-3-yn-2-yl] carbonate
CID 175112896

Frequently Asked Questions

What is the IUPAC name of [4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9-[2-[4-(dimethylamino)phenyl]ethynyl]-10-[2-(4-nitrophenyl)ethynyl]anthracen-2-yl]-2,6-ditert-butylphenyl] acetate?
The IUPAC name of [4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9-[2-[4-(dimethylamino)phenyl]ethynyl]-10-[2-(4-nitrophenyl)ethynyl]anthracen-2-yl]-2,6-ditert-butylphenyl] acetate (CID 122390557) is [4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9-[2-[4-(dimethylamino)phenyl]ethynyl]-10-[2-(4-nitrophenyl)ethynyl]anthracen-2-yl]-2,6-ditert-butylphenyl] acetate.
What is the SMILES notation for [4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9-[2-[4-(dimethylamino)phenyl]ethynyl]-10-[2-(4-nitrophenyl)ethynyl]anthracen-2-yl]-2,6-ditert-butylphenyl] acetate?
The canonical SMILES for [4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9-[2-[4-(dimethylamino)phenyl]ethynyl]-10-[2-(4-nitrophenyl)ethynyl]anthracen-2-yl]-2,6-ditert-butylphenyl] acetate is CC(=O)Oc1c(C(C)(C)C)cc(-c2ccc3c(C#Cc4ccc([N+](=O)[O-])cc4)c4ccc(-c5cc(C(C)(C)C)c(OC(C)=O)c(C(C)(C)C)c5)cc4c(C#Cc4ccc(N(C)C)cc4)c3c2)cc1C(C)(C)C.
What is the InChIKey of [4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9-[2-[4-(dimethylamino)phenyl]ethynyl]-10-[2-(4-nitrophenyl)ethynyl]anthracen-2-yl]-2,6-ditert-butylphenyl] acetate?
The InChIKey is LRAAKBYELUFVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H66N2O6/c1-39(67)71-59-55(61(3,4)5)35-45(36-56(59)62(6,7)8)43-23-31-50-49(29-21-42-19-27-48(28-20-42)66(69)70)51-32-24-44(46-37-57(63(9,10)11)60(72-40(2)68)58(38-46)64(12,13)14)34-54(51)52(53(50)33-43)30-22-41-17-25-47(26-18-41)65(15)16/h17-20,23-28,31-38H,1-16H3.
What are the key properties of [4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9-[2-[4-(dimethylamino)phenyl]ethynyl]-10-[2-(4-nitrophenyl)ethynyl]anthracen-2-yl]-2,6-ditert-butylphenyl] acetate?
[4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9-[2-[4-(dimethylamino)phenyl]ethynyl]-10-[2-(4-nitrophenyl)ethynyl]anthracen-2-yl]-2,6-ditert-butylphenyl] acetate has a molecular weight of 959.24 g/mol, XLogP of 15.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9-[2-[4-(dimethylamino)phenyl]ethynyl]-10-[2-(4-nitrophenyl)ethynyl]anthracen-2-yl]-2,6-ditert-butylphenyl] acetate is sourced from PubChem (CID 122390557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).