2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yloxy)phenoxy]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol

C92H110N4O14 — CID 136864450

IUPAC2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yloxy)phenoxy]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol
SMILESCCC(C)(C)Oc1ccc(Oc2ccc3c(c2)-c2cc4[nH]c(cc5nc(cc6[nH]c(cc-3n2)c2cc(Oc3ccc(OC(C)(C)CC)cc3OC(C)(C)CC)ccc62)-c2cc(OCCOCCOCCOCCO)ccc2-5)c2cc(Oc3ccc(OC(C)(C)CC)cc3OC(C)(C)CC)ccc42)c(OC(C)(C)CC)c1
InChIInChI=1S/C92H110N4O14/c1-19-87(7,8)105-62-29-36-81(84(51-62)108-90(13,14)22-4)102-59-26-33-66-70(48-59)79-56-76-68-35-28-61(104-83-38-31-64(107-89(11,12)21-3)53-86(83)110-92(17,18)24-6)50-72(68)80(96-76)57-75-67-34-27-60(103-82-37-30-63(106-88(9,10)20-2)52-85(82)109-91(15,16)23-5)49-71(67)78(95-75)55-73-65-32-25-58(47-69(65)77(93-73)54-74(66)94-79)101-46-45-100-44-43-99-42-41-98-40-39-97/h25-38,47-57,94-95,97H,19-24,39-46H2,1-18H3/b73-55-,74-54-,75-57-,76-56-,77-54-,78-55-,79-56-,80-57-
InChIKeyOEBRTBPAEHULID-DHMMDZSQSA-N
MW1495.91 g/mol
LogP23.49
Rot. Bonds36

About 2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yloxy)phenoxy]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol

2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yloxy)phenoxy]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol (PubChem CID 136864450) has the molecular formula C92H110N4O14 and a molecular weight of 1495.91 g/mol. Its IUPAC name is 2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yloxy)phenoxy]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yloxy)phenoxy]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol
PubChem CID136864450
Molecular FormulaC92H110N4O14
Molecular Weight1495.91 g/mol
Exact Mass1494.80
IUPAC Name2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yloxy)phenoxy]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol
SMILESCCC(C)(C)Oc1ccc(Oc2ccc3c(c2)-c2cc4[nH]c(cc5nc(cc6[nH]c(cc-3n2)c2cc(Oc3ccc(OC(C)(C)CC)cc3OC(C)(C)CC)ccc62)-c2cc(OCCOCCOCCOCCO)ccc2-5)c2cc(Oc3ccc(OC(C)(C)CC)cc3OC(C)(C)CC)ccc42)c(OC(C)(C)CC)c1
InChIInChI=1S/C92H110N4O14/c1-19-87(7,8)105-62-29-36-81(84(51-62)108-90(13,14)22-4)102-59-26-33-66-70(48-59)79-56-76-68-35-28-61(104-83-38-31-64(107-89(11,12)21-3)53-86(83)110-92(17,18)24-6)50-72(68)80(96-76)57-75-67-34-27-60(103-82-37-30-63(106-88(9,10)20-2)52-85(82)109-91(15,16)23-5)49-71(67)78(95-75)55-73-65-32-25-58(47-69(65)77(93-73)54-74(66)94-79)101-46-45-100-44-43-99-42-41-98-40-39-97/h25-38,47-57,94-95,97H,19-24,39-46H2,1-18H3/b73-55-,74-54-,75-57-,76-56-,77-54-,78-55-,79-56-,80-57-
InChIKeyOEBRTBPAEHULID-DHMMDZSQSA-N
XLogP23.49
TPSA197.58 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001495.91
LogP ≤ 523.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yloxy)phenoxy]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yloxy)phenoxy]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yloxy)phenoxy]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol (CID 136864450) is 2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yloxy)phenoxy]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yloxy)phenoxy]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yloxy)phenoxy]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol is CCC(C)(C)Oc1ccc(Oc2ccc3c(c2)-c2cc4[nH]c(cc5nc(cc6[nH]c(cc-3n2)c2cc(Oc3ccc(OC(C)(C)CC)cc3OC(C)(C)CC)ccc62)-c2cc(OCCOCCOCCOCCO)ccc2-5)c2cc(Oc3ccc(OC(C)(C)CC)cc3OC(C)(C)CC)ccc42)c(OC(C)(C)CC)c1.
What is the InChIKey of 2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yloxy)phenoxy]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol?
The InChIKey is OEBRTBPAEHULID-DHMMDZSQSA-N. The full InChI is InChI=1S/C92H110N4O14/c1-19-87(7,8)105-62-29-36-81(84(51-62)108-90(13,14)22-4)102-59-26-33-66-70(48-59)79-56-76-68-35-28-61(104-83-38-31-64(107-89(11,12)21-3)53-86(83)110-92(17,18)24-6)50-72(68)80(96-76)57-75-67-34-27-60(103-82-37-30-63(106-88(9,10)20-2)52-85(82)109-91(15,16)23-5)49-71(67)78(95-75)55-73-65-32-25-58(47-69(65)77(93-73)54-74(66)94-79)101-46-45-100-44-43-99-42-41-98-40-39-97/h25-38,47-57,94-95,97H,19-24,39-46H2,1-18H3/b73-55-,74-54-,75-57-,76-56-,77-54-,78-55-,79-56-,80-57-.
What are the key properties of 2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yloxy)phenoxy]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol?
2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yloxy)phenoxy]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol has a molecular weight of 1495.91 g/mol, XLogP of 23.49, 36 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[15,24,33-tris[2,4-bis(2-methylbutan-2-yloxy)phenoxy]-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 136864450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).