6-[4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoyl]oxyhexyl 4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate

C84H84N6O12 — CID 86617172

IUPAC6-[4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoyl]oxyhexyl 4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate
SMILESC=COCCCCCCOc1ccc(C(=O)Oc2ccc(CNc3ccc(/N=N/c4ccc(C(=O)OCCCCCCOC(=O)c5ccc(/N=N/c6ccc(NCc7ccc(OC(=O)c8ccc(OCCCCCCOC=C)cc8)cc7)c7ccccc67)cc5)cc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C84H84N6O12/c1-3-95-53-15-5-7-17-55-97-69-45-33-65(34-46-69)83(93)101-71-41-25-61(26-42-71)59-85-77-49-51-79(75-23-13-11-21-73(75)77)89-87-67-37-29-63(30-38-67)81(91)99-57-19-9-10-20-58-100-82(92)64-31-39-68(40-32-64)88-90-80-52-50-78(74-22-12-14-24-76(74)80)86-60-62-27-43-72(44-28-62)102-84(94)66-35-47-70(48-36-66)98-56-18-8-6-16-54-96-4-2/h3-4,11-14,21-52,85-86H,1-2,5-10,15-20,53-60H2/b89-87+,90-88+
InChIKeyORKNIDQAHAJHAD-DUCTYFHJSA-N
MW1369.63 g/mol
LogP21.26
Rot. Bonds41

About 6-[4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoyl]oxyhexyl 4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate

6-[4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoyl]oxyhexyl 4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate (PubChem CID 86617172) has the molecular formula C84H84N6O12 and a molecular weight of 1369.63 g/mol. Its IUPAC name is 6-[4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoyl]oxyhexyl 4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate.

Molecular Properties

Compound Name6-[4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoyl]oxyhexyl 4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate
PubChem CID86617172
Molecular FormulaC84H84N6O12
Molecular Weight1369.63 g/mol
Exact Mass1368.61
IUPAC Name6-[4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoyl]oxyhexyl 4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate
SMILESC=COCCCCCCOc1ccc(C(=O)Oc2ccc(CNc3ccc(/N=N/c4ccc(C(=O)OCCCCCCOC(=O)c5ccc(/N=N/c6ccc(NCc7ccc(OC(=O)c8ccc(OCCCCCCOC=C)cc8)cc7)c7ccccc67)cc5)cc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C84H84N6O12/c1-3-95-53-15-5-7-17-55-97-69-45-33-65(34-46-69)83(93)101-71-41-25-61(26-42-71)59-85-77-49-51-79(75-23-13-11-21-73(75)77)89-87-67-37-29-63(30-38-67)81(91)99-57-19-9-10-20-58-100-82(92)64-31-39-68(40-32-64)88-90-80-52-50-78(74-22-12-14-24-76(74)80)86-60-62-27-43-72(44-28-62)102-84(94)66-35-47-70(48-36-66)98-56-18-8-6-16-54-96-4-2/h3-4,11-14,21-52,85-86H,1-2,5-10,15-20,53-60H2/b89-87+,90-88+
InChIKeyORKNIDQAHAJHAD-DUCTYFHJSA-N
XLogP21.26
TPSA215.62 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds41
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.63
LogP ≤ 521.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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'}

Analyze 6-[4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoyl]oxyhexyl 4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate with MolForge

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Related Compounds

(4-butoxyphenyl) 4-[[4-[[4-[2-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-2-oxoethyl]phenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate
CID 58693228
[4-[[[4-[(4-aminonaphthalen-1-yl)diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 118439191
[4-[[[4-[[2,5-dimethyl-4-[[4-(methyldiazenyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-(7-prop-2-enoyloxyheptyl)benzoate
CID 58693234
6-[4-[[[4-[[4-(3,3,4,4-tetramethylpentyl)phenyl]diazenyl]naphthalen-1-yl]amino]methyl]phenoxy]hexyl prop-2-enoate;6-[4-[[[4-[[4-(2,3,3-trimethylbutan-2-yl)phenyl]diazenyl]naphthalen-1-yl]amino]methyl]phenoxy]hexyl prop-2-enoate
CID 157424787
[4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate
CID 132573524
[4-[(4-fluorophenyl)diazenyl]naphthalen-1-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 155899398
[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
CID 67688092
phenyl 4-[(4-pent-4-enoxyphenyl)diazenyl]benzoate
CID 132515552
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(2-ethenoxyethoxy)benzoate
CID 15390036
[4-[[2,3-dibutoxy-4-(4-butoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-butoxybenzoate
CID 102016300
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoyl]oxyhexyl 4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate?
The IUPAC name of 6-[4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoyl]oxyhexyl 4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate (CID 86617172) is 6-[4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoyl]oxyhexyl 4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate.
What is the SMILES notation for 6-[4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoyl]oxyhexyl 4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate?
The canonical SMILES for 6-[4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoyl]oxyhexyl 4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate is C=COCCCCCCOc1ccc(C(=O)Oc2ccc(CNc3ccc(/N=N/c4ccc(C(=O)OCCCCCCOC(=O)c5ccc(/N=N/c6ccc(NCc7ccc(OC(=O)c8ccc(OCCCCCCOC=C)cc8)cc7)c7ccccc67)cc5)cc4)c4ccccc34)cc2)cc1.
What is the InChIKey of 6-[4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoyl]oxyhexyl 4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate?
The InChIKey is ORKNIDQAHAJHAD-DUCTYFHJSA-N. The full InChI is InChI=1S/C84H84N6O12/c1-3-95-53-15-5-7-17-55-97-69-45-33-65(34-46-69)83(93)101-71-41-25-61(26-42-71)59-85-77-49-51-79(75-23-13-11-21-73(75)77)89-87-67-37-29-63(30-38-67)81(91)99-57-19-9-10-20-58-100-82(92)64-31-39-68(40-32-64)88-90-80-52-50-78(74-22-12-14-24-76(74)80)86-60-62-27-43-72(44-28-62)102-84(94)66-35-47-70(48-36-66)98-56-18-8-6-16-54-96-4-2/h3-4,11-14,21-52,85-86H,1-2,5-10,15-20,53-60H2/b89-87+,90-88+.
What are the key properties of 6-[4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoyl]oxyhexyl 4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate?
6-[4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoyl]oxyhexyl 4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate has a molecular weight of 1369.63 g/mol, XLogP of 21.26, 41 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoyl]oxyhexyl 4-[[4-[[4-[4-(6-ethenoxyhexoxy)benzoyl]oxyphenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate is sourced from PubChem (CID 86617172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).