tetraoctyl 41,42,43,44-tetrazapentacyclo[35.3.1.16,10.117,21.126,30]tetratetraconta-1(40),6,8,10(44),17(43),18,20,26,28,30(42),37(41),38-dodecaen-2,4,11,13,15,22,24,31,33,35-decayne-8,19,28,39-tetracarboxylate

C76H76N4O8 — CID 101377862

IUPACtetraoctyl 41,42,43,44-tetrazapentacyclo[35.3.1.16,10.117,21.126,30]tetratetraconta-1(40),6,8,10(44),17(43),18,20,26,28,30(42),37(41),38-dodecaen-2,4,11,13,15,22,24,31,33,35-decayne-8,19,28,39-tetracarboxylate
SMILESCCCCCCCCOC(=O)c1cc2nc(c1)C#CC#Cc1cc(C(=O)OCCCCCCCC)cc(n1)C#CC#CC#Cc1cc(C(=O)OCCCCCCCC)cc(n1)C#CC#Cc1cc(C(=O)OCCCCCCCC)cc(n1)C#CC#CC#C2
InChIInChI=1S/C76H76N4O8/c1-5-9-13-17-25-37-49-85-73(81)61-53-65-41-29-21-22-30-42-66-55-63(75(83)87-51-39-27-19-15-11-7-3)59-71(79-66)47-35-36-48-72-60-64(76(84)88-52-40-28-20-16-12-8-4)56-68(80-72)44-32-24-23-31-43-67-54-62(74(82)86-50-38-26-18-14-10-6-2)58-70(78-67)46-34-33-45-69(57-61)77-65/h53-60H,5-20,25-28,37-40,49-52H2,1-4H3
InChIKeyOCCGWMBMSFXDCZ-UHFFFAOYSA-N
MW1173.46 g/mol
LogP13.27
Rot. Bonds32

About tetraoctyl 41,42,43,44-tetrazapentacyclo[35.3.1.16,10.117,21.126,30]tetratetraconta-1(40),6,8,10(44),17(43),18,20,26,28,30(42),37(41),38-dodecaen-2,4,11,13,15,22,24,31,33,35-decayne-8,19,28,39-tetracarboxylate

tetraoctyl 41,42,43,44-tetrazapentacyclo[35.3.1.16,10.117,21.126,30]tetratetraconta-1(40),6,8,10(44),17(43),18,20,26,28,30(42),37(41),38-dodecaen-2,4,11,13,15,22,24,31,33,35-decayne-8,19,28,39-tetracarboxylate (PubChem CID 101377862) has the molecular formula C76H76N4O8 and a molecular weight of 1173.46 g/mol. Its IUPAC name is tetraoctyl 41,42,43,44-tetrazapentacyclo[35.3.1.16,10.117,21.126,30]tetratetraconta-1(40),6,8,10(44),17(43),18,20,26,28,30(42),37(41),38-dodecaen-2,4,11,13,15,22,24,31,33,35-decayne-8,19,28,39-tetracarboxylate.

Molecular Properties

Compound Nametetraoctyl 41,42,43,44-tetrazapentacyclo[35.3.1.16,10.117,21.126,30]tetratetraconta-1(40),6,8,10(44),17(43),18,20,26,28,30(42),37(41),38-dodecaen-2,4,11,13,15,22,24,31,33,35-decayne-8,19,28,39-tetracarboxylate
PubChem CID101377862
Molecular FormulaC76H76N4O8
Molecular Weight1173.46 g/mol
Exact Mass1172.57
IUPAC Nametetraoctyl 41,42,43,44-tetrazapentacyclo[35.3.1.16,10.117,21.126,30]tetratetraconta-1(40),6,8,10(44),17(43),18,20,26,28,30(42),37(41),38-dodecaen-2,4,11,13,15,22,24,31,33,35-decayne-8,19,28,39-tetracarboxylate
SMILESCCCCCCCCOC(=O)c1cc2nc(c1)C#CC#Cc1cc(C(=O)OCCCCCCCC)cc(n1)C#CC#CC#Cc1cc(C(=O)OCCCCCCCC)cc(n1)C#CC#Cc1cc(C(=O)OCCCCCCCC)cc(n1)C#CC#CC#C2
InChIInChI=1S/C76H76N4O8/c1-5-9-13-17-25-37-49-85-73(81)61-53-65-41-29-21-22-30-42-66-55-63(75(83)87-51-39-27-19-15-11-7-3)59-71(79-66)47-35-36-48-72-60-64(76(84)88-52-40-28-20-16-12-8-4)56-68(80-72)44-32-24-23-31-43-67-54-62(74(82)86-50-38-26-18-14-10-6-2)58-70(78-67)46-34-33-45-69(57-61)77-65/h53-60H,5-20,25-28,37-40,49-52H2,1-4H3
InChIKeyOCCGWMBMSFXDCZ-UHFFFAOYSA-N
XLogP13.27
TPSA156.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.46
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 41,42,43,44-tetrazapentacyclo[35.3.1.16,10.117,21.126,30]tetratetraconta-1(40),6,8,10(44),17(43),18,20,26,28,30(42),37(41),38-dodecaen-2,4,11,13,15,22,24,31,33,35-decayne-8,19,28,39-tetracarboxylate with MolForge

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Related Compounds

tetraoctyl (24Z,26E)-37,38,39-triazatetracyclo[31.3.1.16,10.115,19]nonatriaconta-1(36),6(39),7,9,15,17,19(38),24,26,33(37),34-undecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate
CID 101377860
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trihexadecyl benzene-1,3,5-tricarboxylate
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ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
dioctyl pyridine-3,5-dicarboxylate
CID 102176297
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
butyl 2,6-dimethylpyridine-4-carboxylate
CID 66665942
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
tetradecyl 4-aminobenzoate
CID 66970570
undecyl pyridine-4-carboxylate
CID 531738

Frequently Asked Questions

What is the IUPAC name of tetraoctyl 41,42,43,44-tetrazapentacyclo[35.3.1.16,10.117,21.126,30]tetratetraconta-1(40),6,8,10(44),17(43),18,20,26,28,30(42),37(41),38-dodecaen-2,4,11,13,15,22,24,31,33,35-decayne-8,19,28,39-tetracarboxylate?
The IUPAC name of tetraoctyl 41,42,43,44-tetrazapentacyclo[35.3.1.16,10.117,21.126,30]tetratetraconta-1(40),6,8,10(44),17(43),18,20,26,28,30(42),37(41),38-dodecaen-2,4,11,13,15,22,24,31,33,35-decayne-8,19,28,39-tetracarboxylate (CID 101377862) is tetraoctyl 41,42,43,44-tetrazapentacyclo[35.3.1.16,10.117,21.126,30]tetratetraconta-1(40),6,8,10(44),17(43),18,20,26,28,30(42),37(41),38-dodecaen-2,4,11,13,15,22,24,31,33,35-decayne-8,19,28,39-tetracarboxylate.
What is the SMILES notation for tetraoctyl 41,42,43,44-tetrazapentacyclo[35.3.1.16,10.117,21.126,30]tetratetraconta-1(40),6,8,10(44),17(43),18,20,26,28,30(42),37(41),38-dodecaen-2,4,11,13,15,22,24,31,33,35-decayne-8,19,28,39-tetracarboxylate?
The canonical SMILES for tetraoctyl 41,42,43,44-tetrazapentacyclo[35.3.1.16,10.117,21.126,30]tetratetraconta-1(40),6,8,10(44),17(43),18,20,26,28,30(42),37(41),38-dodecaen-2,4,11,13,15,22,24,31,33,35-decayne-8,19,28,39-tetracarboxylate is CCCCCCCCOC(=O)c1cc2nc(c1)C#CC#Cc1cc(C(=O)OCCCCCCCC)cc(n1)C#CC#CC#Cc1cc(C(=O)OCCCCCCCC)cc(n1)C#CC#Cc1cc(C(=O)OCCCCCCCC)cc(n1)C#CC#CC#C2.
What is the InChIKey of tetraoctyl 41,42,43,44-tetrazapentacyclo[35.3.1.16,10.117,21.126,30]tetratetraconta-1(40),6,8,10(44),17(43),18,20,26,28,30(42),37(41),38-dodecaen-2,4,11,13,15,22,24,31,33,35-decayne-8,19,28,39-tetracarboxylate?
The InChIKey is OCCGWMBMSFXDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H76N4O8/c1-5-9-13-17-25-37-49-85-73(81)61-53-65-41-29-21-22-30-42-66-55-63(75(83)87-51-39-27-19-15-11-7-3)59-71(79-66)47-35-36-48-72-60-64(76(84)88-52-40-28-20-16-12-8-4)56-68(80-72)44-32-24-23-31-43-67-54-62(74(82)86-50-38-26-18-14-10-6-2)58-70(78-67)46-34-33-45-69(57-61)77-65/h53-60H,5-20,25-28,37-40,49-52H2,1-4H3.
What are the key properties of tetraoctyl 41,42,43,44-tetrazapentacyclo[35.3.1.16,10.117,21.126,30]tetratetraconta-1(40),6,8,10(44),17(43),18,20,26,28,30(42),37(41),38-dodecaen-2,4,11,13,15,22,24,31,33,35-decayne-8,19,28,39-tetracarboxylate?
tetraoctyl 41,42,43,44-tetrazapentacyclo[35.3.1.16,10.117,21.126,30]tetratetraconta-1(40),6,8,10(44),17(43),18,20,26,28,30(42),37(41),38-dodecaen-2,4,11,13,15,22,24,31,33,35-decayne-8,19,28,39-tetracarboxylate has a molecular weight of 1173.46 g/mol, XLogP of 13.27, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetraoctyl 41,42,43,44-tetrazapentacyclo[35.3.1.16,10.117,21.126,30]tetratetraconta-1(40),6,8,10(44),17(43),18,20,26,28,30(42),37(41),38-dodecaen-2,4,11,13,15,22,24,31,33,35-decayne-8,19,28,39-tetracarboxylate is sourced from PubChem (CID 101377862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).