2,5-ditert-butyl-4-[[14,23,32-tris(2,5-ditert-butyl-4-hydroxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]oxy]phenol

C88H98N8O8 — CID 42612316

About 2,5-ditert-butyl-4-[[14,23,32-tris(2,5-ditert-butyl-4-hydroxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]oxy]phenol

2,5-ditert-butyl-4-[[14,23,32-tris(2,5-ditert-butyl-4-hydroxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]oxy]phenol (PubChem CID 42612316) has the molecular formula C88H98N8O8 and a molecular weight of 1395.80 g/mol. Its IUPAC name is 2,5-ditert-butyl-4-[[14,23,32-tris(2,5-ditert-butyl-4-hydroxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]oxy]phenol.

Molecular Properties

• Compound Name: 2,5-ditert-butyl-4-[[14,23,32-tris(2,5-ditert-butyl-4-hydroxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]oxy]phenol
• PubChem CID: 42612316
• Molecular Formula: C88H98N8O8
• Molecular Weight: 1395.80 g/mol
• Exact Mass: 1394.75
• IUPAC Name: 2,5-ditert-butyl-4-[[14,23,32-tris(2,5-ditert-butyl-4-hydroxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]oxy]phenol
• SMILES: CC(C)(C)c1cc(Oc2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(Oc6cc(C(C)(C)C)c(O)cc6C(C)(C)C)c52)-c2cccc(Oc5cc(C(C)(C)C)c(O)cc5C(C)(C)C)c2-4)c2cccc(Oc4cc(C(C)(C)C)c(O)cc4C(C)(C)C)c32)c(C(C)(C)C)cc1O
• InChI: InChI=1S/C88H98N8O8/c1-81(2,3)49-41-65(53(37-57(49)97)85(13,14)15)101-61-33-25-29-45-69(61)77-89-73(45)94-78-71-47(31-27-35-63(71)103-67-43-51(83(7,8)9)59(99)39-55(67)87(19,20)21)75(91-78)96-80-72-48(32-28-36-64(72)104-68-44-52(84(10,11)12)60(100)40-56(68)88(22,23)24)76(92-80)95-79-70-46(74(90-79)93-77)30-26-34-62(70)102-66-42-50(82(4,5)6)58(98)38-54(66)86(16,17)18/h25-44,97-100H,1-24H3,(H2,89,90,91,92,93,94,95,96)
• InChIKey: MXJLHVSPOGPGPQ-UHFFFAOYSA-N
• XLogP: 23.24
• TPSA: 226.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1395.80
LogP ≤ 5	23.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-4-[[14,23,32-tris(2,5-ditert-butyl-4-hydroxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]oxy]phenol?

The IUPAC name of 2,5-ditert-butyl-4-[[14,23,32-tris(2,5-ditert-butyl-4-hydroxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]oxy]phenol (CID 42612316) is 2,5-ditert-butyl-4-[[14,23,32-tris(2,5-ditert-butyl-4-hydroxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]oxy]phenol.

What is the SMILES notation for 2,5-ditert-butyl-4-[[14,23,32-tris(2,5-ditert-butyl-4-hydroxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]oxy]phenol?

The canonical SMILES for 2,5-ditert-butyl-4-[[14,23,32-tris(2,5-ditert-butyl-4-hydroxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]oxy]phenol is CC(C)(C)c1cc(Oc2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(Oc6cc(C(C)(C)C)c(O)cc6C(C)(C)C)c52)-c2cccc(Oc5cc(C(C)(C)C)c(O)cc5C(C)(C)C)c2-4)c2cccc(Oc4cc(C(C)(C)C)c(O)cc4C(C)(C)C)c32)c(C(C)(C)C)cc1O.

What is the InChIKey of 2,5-ditert-butyl-4-[[14,23,32-tris(2,5-ditert-butyl-4-hydroxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]oxy]phenol?

The InChIKey is MXJLHVSPOGPGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H98N8O8/c1-81(2,3)49-41-65(53(37-57(49)97)85(13,14)15)101-61-33-25-29-45-69(61)77-89-73(45)94-78-71-47(31-27-35-63(71)103-67-43-51(83(7,8)9)59(99)39-55(67)87(19,20)21)75(91-78)96-80-72-48(32-28-36-64(72)104-68-44-52(84(10,11)12)60(100)40-56(68)88(22,23)24)76(92-80)95-79-70-46(74(90-79)93-77)30-26-34-62(70)102-66-42-50(82(4,5)6)58(98)38-54(66)86(16,17)18/h25-44,97-100H,1-24H3,(H2,89,90,91,92,93,94,95,96).

What are the key properties of 2,5-ditert-butyl-4-[[14,23,32-tris(2,5-ditert-butyl-4-hydroxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]oxy]phenol?

2,5-ditert-butyl-4-[[14,23,32-tris(2,5-ditert-butyl-4-hydroxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]oxy]phenol has a molecular weight of 1395.80 g/mol, XLogP of 23.24, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-ditert-butyl-4-[[14,23,32-tris(2,5-ditert-butyl-4-hydroxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]oxy]phenol is sourced from PubChem (CID 42612316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).