[4-bromo-3-[4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoate

C58H73BrN4O6 — CID 102341638

IUPAC[4-bromo-3-[4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoate
SMILESCCCCCCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)Oc3ccc(Br)c(OC(=O)c4ccc(/N=N/c5ccc(OCCCCCCCCCCCC)c(C)c5)cc4)c3)cc2)cc1C
InChIInChI=1S/C58H73BrN4O6/c1-5-7-9-11-13-15-17-19-21-23-39-66-54-37-33-50(41-44(54)3)62-60-48-29-25-46(26-30-48)57(64)68-52-35-36-53(59)56(43-52)69-58(65)47-27-31-49(32-28-47)61-63-51-34-38-55(45(4)42-51)67-40-24-22-20-18-16-14-12-10-8-6-2/h25-38,41-43H,5-24,39-40H2,1-4H3/b62-60+,63-61+
InChIKeyDEFXGIIOWRDABB-ZNNNLQEISA-N
MW1002.15 g/mol
LogP18.93
Rot. Bonds32

About [4-bromo-3-[4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoate

[4-bromo-3-[4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoate (PubChem CID 102341638) has the molecular formula C58H73BrN4O6 and a molecular weight of 1002.15 g/mol. Its IUPAC name is [4-bromo-3-[4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoate.

Molecular Properties

Compound Name[4-bromo-3-[4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoate
PubChem CID102341638
Molecular FormulaC58H73BrN4O6
Molecular Weight1002.15 g/mol
Exact Mass1000.47
IUPAC Name[4-bromo-3-[4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoate
SMILESCCCCCCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)Oc3ccc(Br)c(OC(=O)c4ccc(/N=N/c5ccc(OCCCCCCCCCCCC)c(C)c5)cc4)c3)cc2)cc1C
InChIInChI=1S/C58H73BrN4O6/c1-5-7-9-11-13-15-17-19-21-23-39-66-54-37-33-50(41-44(54)3)62-60-48-29-25-46(26-30-48)57(64)68-52-35-36-53(59)56(43-52)69-58(65)47-27-31-49(32-28-47)61-63-51-34-38-55(45(4)42-51)67-40-24-22-20-18-16-14-12-10-8-6-2/h25-38,41-43H,5-24,39-40H2,1-4H3/b62-60+,63-61+
InChIKeyDEFXGIIOWRDABB-ZNNNLQEISA-N
XLogP18.93
TPSA120.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.15
LogP ≤ 518.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate
CID 102265288
(2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate
CID 102265286
[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate
CID 102521128
[2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate
CID 101055798
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
[3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101111452
[4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate
CID 101107344
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
(3-bromophenyl) 4-[(4-hexoxyphenyl)diazenyl]benzoate
CID 122213967
[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 102113240
(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-[[4-(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)oxycarbonylphenyl]diazenyl]benzoate
CID 102212815
[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
CID 102582644

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-[4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoate?
The IUPAC name of [4-bromo-3-[4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoate (CID 102341638) is [4-bromo-3-[4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoate.
What is the SMILES notation for [4-bromo-3-[4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoate?
The canonical SMILES for [4-bromo-3-[4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoate is CCCCCCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)Oc3ccc(Br)c(OC(=O)c4ccc(/N=N/c5ccc(OCCCCCCCCCCCC)c(C)c5)cc4)c3)cc2)cc1C.
What is the InChIKey of [4-bromo-3-[4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoate?
The InChIKey is DEFXGIIOWRDABB-ZNNNLQEISA-N. The full InChI is InChI=1S/C58H73BrN4O6/c1-5-7-9-11-13-15-17-19-21-23-39-66-54-37-33-50(41-44(54)3)62-60-48-29-25-46(26-30-48)57(64)68-52-35-36-53(59)56(43-52)69-58(65)47-27-31-49(32-28-47)61-63-51-34-38-55(45(4)42-51)67-40-24-22-20-18-16-14-12-10-8-6-2/h25-38,41-43H,5-24,39-40H2,1-4H3/b62-60+,63-61+.
What are the key properties of [4-bromo-3-[4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoate?
[4-bromo-3-[4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoate has a molecular weight of 1002.15 g/mol, XLogP of 18.93, 32 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-[4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoate is sourced from PubChem (CID 102341638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).