tetraoctyl pentacyclo[31.3.1.16,10.115,19.124,28]tetraconta-1(37),6(40),7,9,15(39),16,18,24,26,28(38),33,35-dodecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate

C76H80O8 — CID 101011180

IUPACtetraoctyl pentacyclo[31.3.1.16,10.115,19.124,28]tetraconta-1(37),6(40),7,9,15(39),16,18,24,26,28(38),33,35-dodecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate
SMILESCCCCCCCCOC(=O)c1cc2cc(c1)C#CC#Cc1cc(cc(C(=O)OCCCCCCCC)c1)C#CC#Cc1cc(cc(C(=O)OCCCCCCCC)c1)C#CC#Cc1cc(cc(C(=O)OCCCCCCCC)c1)C#CC#C2
InChIInChI=1S/C76H80O8/c1-5-9-13-17-21-33-45-81-73(77)69-53-61-37-25-27-39-63-50-65(57-70(55-63)74(78)82-46-34-22-18-14-10-6-2)41-29-31-43-67-52-68(60-72(59-67)76(80)84-48-36-24-20-16-12-8-4)44-32-30-42-66-51-64(40-28-26-38-62(49-61)54-69)56-71(58-66)75(79)83-47-35-23-19-15-11-7-3/h49-60H,5-24,33-36,45-48H2,1-4H3
InChIKeyYFIRJAQLRQVFJC-UHFFFAOYSA-N
MW1121.47 g/mol
LogP15.68
Rot. Bonds32

About tetraoctyl pentacyclo[31.3.1.16,10.115,19.124,28]tetraconta-1(37),6(40),7,9,15(39),16,18,24,26,28(38),33,35-dodecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate

tetraoctyl pentacyclo[31.3.1.16,10.115,19.124,28]tetraconta-1(37),6(40),7,9,15(39),16,18,24,26,28(38),33,35-dodecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate (PubChem CID 101011180) has the molecular formula C76H80O8 and a molecular weight of 1121.47 g/mol. Its IUPAC name is tetraoctyl pentacyclo[31.3.1.16,10.115,19.124,28]tetraconta-1(37),6(40),7,9,15(39),16,18,24,26,28(38),33,35-dodecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate.

Molecular Properties

Compound Nametetraoctyl pentacyclo[31.3.1.16,10.115,19.124,28]tetraconta-1(37),6(40),7,9,15(39),16,18,24,26,28(38),33,35-dodecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate
PubChem CID101011180
Molecular FormulaC76H80O8
Molecular Weight1121.47 g/mol
Exact Mass1120.59
IUPAC Nametetraoctyl pentacyclo[31.3.1.16,10.115,19.124,28]tetraconta-1(37),6(40),7,9,15(39),16,18,24,26,28(38),33,35-dodecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate
SMILESCCCCCCCCOC(=O)c1cc2cc(c1)C#CC#Cc1cc(cc(C(=O)OCCCCCCCC)c1)C#CC#Cc1cc(cc(C(=O)OCCCCCCCC)c1)C#CC#Cc1cc(cc(C(=O)OCCCCCCCC)c1)C#CC#C2
InChIInChI=1S/C76H80O8/c1-5-9-13-17-21-33-45-81-73(77)69-53-61-37-25-27-39-63-50-65(57-70(55-63)74(78)82-46-34-22-18-14-10-6-2)41-29-31-43-67-52-68(60-72(59-67)76(80)84-48-36-24-20-16-12-8-4)44-32-30-42-66-51-64(40-28-26-38-62(49-61)54-69)56-71(58-66)75(79)83-47-35-23-19-15-11-7-3/h49-60H,5-24,33-36,45-48H2,1-4H3
InChIKeyYFIRJAQLRQVFJC-UHFFFAOYSA-N
XLogP15.68
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.47
LogP ≤ 515.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tetraoctyl pentacyclo[31.3.1.16,10.115,19.124,28]tetraconta-1(37),6(40),7,9,15(39),16,18,24,26,28(38),33,35-dodecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate with MolForge

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CID 362115

Frequently Asked Questions

What is the IUPAC name of tetraoctyl pentacyclo[31.3.1.16,10.115,19.124,28]tetraconta-1(37),6(40),7,9,15(39),16,18,24,26,28(38),33,35-dodecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate?
The IUPAC name of tetraoctyl pentacyclo[31.3.1.16,10.115,19.124,28]tetraconta-1(37),6(40),7,9,15(39),16,18,24,26,28(38),33,35-dodecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate (CID 101011180) is tetraoctyl pentacyclo[31.3.1.16,10.115,19.124,28]tetraconta-1(37),6(40),7,9,15(39),16,18,24,26,28(38),33,35-dodecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate.
What is the SMILES notation for tetraoctyl pentacyclo[31.3.1.16,10.115,19.124,28]tetraconta-1(37),6(40),7,9,15(39),16,18,24,26,28(38),33,35-dodecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate?
The canonical SMILES for tetraoctyl pentacyclo[31.3.1.16,10.115,19.124,28]tetraconta-1(37),6(40),7,9,15(39),16,18,24,26,28(38),33,35-dodecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate is CCCCCCCCOC(=O)c1cc2cc(c1)C#CC#Cc1cc(cc(C(=O)OCCCCCCCC)c1)C#CC#Cc1cc(cc(C(=O)OCCCCCCCC)c1)C#CC#Cc1cc(cc(C(=O)OCCCCCCCC)c1)C#CC#C2.
What is the InChIKey of tetraoctyl pentacyclo[31.3.1.16,10.115,19.124,28]tetraconta-1(37),6(40),7,9,15(39),16,18,24,26,28(38),33,35-dodecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate?
The InChIKey is YFIRJAQLRQVFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H80O8/c1-5-9-13-17-21-33-45-81-73(77)69-53-61-37-25-27-39-63-50-65(57-70(55-63)74(78)82-46-34-22-18-14-10-6-2)41-29-31-43-67-52-68(60-72(59-67)76(80)84-48-36-24-20-16-12-8-4)44-32-30-42-66-51-64(40-28-26-38-62(49-61)54-69)56-71(58-66)75(79)83-47-35-23-19-15-11-7-3/h49-60H,5-24,33-36,45-48H2,1-4H3.
What are the key properties of tetraoctyl pentacyclo[31.3.1.16,10.115,19.124,28]tetraconta-1(37),6(40),7,9,15(39),16,18,24,26,28(38),33,35-dodecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate?
tetraoctyl pentacyclo[31.3.1.16,10.115,19.124,28]tetraconta-1(37),6(40),7,9,15(39),16,18,24,26,28(38),33,35-dodecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate has a molecular weight of 1121.47 g/mol, XLogP of 15.68, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraoctyl pentacyclo[31.3.1.16,10.115,19.124,28]tetraconta-1(37),6(40),7,9,15(39),16,18,24,26,28(38),33,35-dodecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate is sourced from PubChem (CID 101011180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).