[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate

C86H98O12 — CID 102582683

IUPAC[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
SMILESCCCCCCCCCCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(C(=O)Oc4ccc(-c5ccc(OC(=O)c6cccc(OC(=O)c7ccc(OC(=O)c8ccc(CCCCCCCCCCCCCCCC)cc8)cc7)c6)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C86H98O12/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-65-39-43-69(44-40-65)81(87)93-77-59-51-71(52-60-77)83(89)97-79-37-31-35-73(63-79)85(91)95-75-55-47-67(48-56-75)68-49-57-76(58-50-68)96-86(92)74-36-32-38-80(64-74)98-84(90)72-53-61-78(62-54-72)94-82(88)70-45-41-66(42-46-70)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-64H,3-30,33-34H2,1-2H3
InChIKeyYVDQSAJDAFAPSU-UHFFFAOYSA-N
MW1323.72 g/mol
LogP22.72
Rot. Bonds43

About [4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate

[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate (PubChem CID 102582683) has the molecular formula C86H98O12 and a molecular weight of 1323.72 g/mol. Its IUPAC name is [4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate.

Molecular Properties

Compound Name[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
PubChem CID102582683
Molecular FormulaC86H98O12
Molecular Weight1323.72 g/mol
Exact Mass1322.71
IUPAC Name[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
SMILESCCCCCCCCCCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(C(=O)Oc4ccc(-c5ccc(OC(=O)c6cccc(OC(=O)c7ccc(OC(=O)c8ccc(CCCCCCCCCCCCCCCC)cc8)cc7)c6)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C86H98O12/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-65-39-43-69(44-40-65)81(87)93-77-59-51-71(52-60-77)83(89)97-79-37-31-35-73(63-79)85(91)95-75-55-47-67(48-56-75)68-49-57-76(58-50-68)96-86(92)74-36-32-38-80(64-74)98-84(90)72-53-61-78(62-54-72)94-82(88)70-45-41-66(42-46-70)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-64H,3-30,33-34H2,1-2H3
InChIKeyYVDQSAJDAFAPSU-UHFFFAOYSA-N
XLogP22.72
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds43
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001323.72
LogP ≤ 522.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
[3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101334399
[3-[3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoate
CID 102014294
[4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate
CID 58084959
phenyl 4-octadecylbenzoate
CID 23321542
[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101068235
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate
CID 54186989

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate?
The IUPAC name of [4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate (CID 102582683) is [4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate.
What is the SMILES notation for [4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate?
The canonical SMILES for [4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate is CCCCCCCCCCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(C(=O)Oc4ccc(-c5ccc(OC(=O)c6cccc(OC(=O)c7ccc(OC(=O)c8ccc(CCCCCCCCCCCCCCCC)cc8)cc7)c6)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of [4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate?
The InChIKey is YVDQSAJDAFAPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H98O12/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-65-39-43-69(44-40-65)81(87)93-77-59-51-71(52-60-77)83(89)97-79-37-31-35-73(63-79)85(91)95-75-55-47-67(48-56-75)68-49-57-76(58-50-68)96-86(92)74-36-32-38-80(64-74)98-84(90)72-53-61-78(62-54-72)94-82(88)70-45-41-66(42-46-70)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-64H,3-30,33-34H2,1-2H3.
What are the key properties of [4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate?
[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate has a molecular weight of 1323.72 g/mol, XLogP of 22.72, 43 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate is sourced from PubChem (CID 102582683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).