[4-[1-cyano-7-[4-(4-dodecylbenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 5-dodecylthiophene-2-carboxylate

C61H69NO8S — CID 102047035

IUPAC[4-[1-cyano-7-[4-(4-dodecylbenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 5-dodecylthiophene-2-carboxylate
SMILESCCCCCCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc4ccc(OC(=O)c5ccc(OC(=O)c6ccc(CCCCCCCCCCCC)s6)cc5)c(C#N)c4c3)cc2)cc1
InChIInChI=1S/C61H69NO8S/c1-3-5-7-9-11-13-15-17-19-21-23-45-25-27-47(28-26-45)58(63)67-50-35-30-48(31-36-50)59(64)69-52-39-29-46-34-41-56(55(44-62)54(46)43-52)70-60(65)49-32-37-51(38-33-49)68-61(66)57-42-40-53(71-57)24-22-20-18-16-14-12-10-8-6-4-2/h25-43H,3-24H2,1-2H3
InChIKeyVKMFZJCMKSMSNW-UHFFFAOYSA-N
MW976.29 g/mol
LogP16.58
Rot. Bonds30

About [4-[1-cyano-7-[4-(4-dodecylbenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 5-dodecylthiophene-2-carboxylate

[4-[1-cyano-7-[4-(4-dodecylbenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 5-dodecylthiophene-2-carboxylate (PubChem CID 102047035) has the molecular formula C61H69NO8S and a molecular weight of 976.29 g/mol. Its IUPAC name is [4-[1-cyano-7-[4-(4-dodecylbenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 5-dodecylthiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[1-cyano-7-[4-(4-dodecylbenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 5-dodecylthiophene-2-carboxylate
PubChem CID102047035
Molecular FormulaC61H69NO8S
Molecular Weight976.29 g/mol
Exact Mass975.47
IUPAC Name[4-[1-cyano-7-[4-(4-dodecylbenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 5-dodecylthiophene-2-carboxylate
SMILESCCCCCCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc4ccc(OC(=O)c5ccc(OC(=O)c6ccc(CCCCCCCCCCCC)s6)cc5)c(C#N)c4c3)cc2)cc1
InChIInChI=1S/C61H69NO8S/c1-3-5-7-9-11-13-15-17-19-21-23-45-25-27-47(28-26-45)58(63)67-50-35-30-48(31-36-50)59(64)69-52-39-29-46-34-41-56(55(44-62)54(46)43-52)70-60(65)49-32-37-51(38-33-49)68-61(66)57-42-40-53(71-57)24-22-20-18-16-14-12-10-8-6-4-2/h25-43H,3-24H2,1-2H3
InChIKeyVKMFZJCMKSMSNW-UHFFFAOYSA-N
XLogP16.58
TPSA128.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.29
LogP ≤ 516.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

[4-[8-cyano-7-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate
CID 102175068
(4-pentylphenyl) 3-cyano-4-octoxybenzoate
CID 71386439
[4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate
CID 23052017
(4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate
CID 71410617
[2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
CID 101239592
[4-(2-fluoro-4-undecylphenyl)phenyl] 5-pentylthiophene-2-carboxylate
CID 22709119
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate
CID 102425089
[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
CID 102582683
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate
CID 611612

Frequently Asked Questions

What is the IUPAC name of [4-[1-cyano-7-[4-(4-dodecylbenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 5-dodecylthiophene-2-carboxylate?
The IUPAC name of [4-[1-cyano-7-[4-(4-dodecylbenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 5-dodecylthiophene-2-carboxylate (CID 102047035) is [4-[1-cyano-7-[4-(4-dodecylbenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 5-dodecylthiophene-2-carboxylate.
What is the SMILES notation for [4-[1-cyano-7-[4-(4-dodecylbenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 5-dodecylthiophene-2-carboxylate?
The canonical SMILES for [4-[1-cyano-7-[4-(4-dodecylbenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 5-dodecylthiophene-2-carboxylate is CCCCCCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc4ccc(OC(=O)c5ccc(OC(=O)c6ccc(CCCCCCCCCCCC)s6)cc5)c(C#N)c4c3)cc2)cc1.
What is the InChIKey of [4-[1-cyano-7-[4-(4-dodecylbenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 5-dodecylthiophene-2-carboxylate?
The InChIKey is VKMFZJCMKSMSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H69NO8S/c1-3-5-7-9-11-13-15-17-19-21-23-45-25-27-47(28-26-45)58(63)67-50-35-30-48(31-36-50)59(64)69-52-39-29-46-34-41-56(55(44-62)54(46)43-52)70-60(65)49-32-37-51(38-33-49)68-61(66)57-42-40-53(71-57)24-22-20-18-16-14-12-10-8-6-4-2/h25-43H,3-24H2,1-2H3.
What are the key properties of [4-[1-cyano-7-[4-(4-dodecylbenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 5-dodecylthiophene-2-carboxylate?
[4-[1-cyano-7-[4-(4-dodecylbenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 5-dodecylthiophene-2-carboxylate has a molecular weight of 976.29 g/mol, XLogP of 16.58, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-cyano-7-[4-(4-dodecylbenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 5-dodecylthiophene-2-carboxylate is sourced from PubChem (CID 102047035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).