2,6-ditert-butyl-4-[14,23,32-tris(3,5-ditert-butyl-4-hydroxyphenyl)-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-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31(36),32,34-nonadecaen-5-yl]phenol

C88H98N8O4 — CID 137286280

About 2,6-ditert-butyl-4-[14,23,32-tris(3,5-ditert-butyl-4-hydroxyphenyl)-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-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31(36),32,34-nonadecaen-5-yl]phenol

2,6-ditert-butyl-4-[14,23,32-tris(3,5-ditert-butyl-4-hydroxyphenyl)-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-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31(36),32,34-nonadecaen-5-yl]phenol (PubChem CID 137286280) has the molecular formula C88H98N8O4 and a molecular weight of 1331.80 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[14,23,32-tris(3,5-ditert-butyl-4-hydroxyphenyl)-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-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31(36),32,34-nonadecaen-5-yl]phenol.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[14,23,32-tris(3,5-ditert-butyl-4-hydroxyphenyl)-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-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31(36),32,34-nonadecaen-5-yl]phenol
• PubChem CID: 137286280
• Molecular Formula: C88H98N8O4
• Molecular Weight: 1331.80 g/mol
• Exact Mass: 1330.77
• IUPAC Name: 2,6-ditert-butyl-4-[14,23,32-tris(3,5-ditert-butyl-4-hydroxyphenyl)-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-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31(36),32,34-nonadecaen-5-yl]phenol
• SMILES: CC(C)(C)c1cc(-c2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(-c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)c52)-c2cccc(-c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)c2-4)c2cccc(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c32)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C88H98N8O4/c1-81(2,3)57-37-45(38-58(69(57)97)82(4,5)6)49-29-25-33-53-65(49)77-89-73(53)94-78-67-51(47-41-61(85(13,14)15)71(99)62(42-47)86(16,17)18)31-27-35-55(67)75(91-78)96-80-68-52(48-43-63(87(19,20)21)72(100)64(44-48)88(22,23)24)32-28-36-56(68)76(92-80)95-79-66-50(30-26-34-54(66)74(90-79)93-77)46-39-59(83(7,8)9)70(98)60(40-46)84(10,11)12/h25-44,97-100H,1-24H3,(H2,89,90,91,92,93,94,95,96)
• InChIKey: BBNQKTSKYNUUHE-UHFFFAOYSA-N
• XLogP: 22.74
• TPSA: 189.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1331.80
LogP ≤ 5	22.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[14,23,32-tris(3,5-ditert-butyl-4-hydroxyphenyl)-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-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31(36),32,34-nonadecaen-5-yl]phenol?

The IUPAC name of 2,6-ditert-butyl-4-[14,23,32-tris(3,5-ditert-butyl-4-hydroxyphenyl)-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-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31(36),32,34-nonadecaen-5-yl]phenol (CID 137286280) is 2,6-ditert-butyl-4-[14,23,32-tris(3,5-ditert-butyl-4-hydroxyphenyl)-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-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31(36),32,34-nonadecaen-5-yl]phenol.

What is the SMILES notation for 2,6-ditert-butyl-4-[14,23,32-tris(3,5-ditert-butyl-4-hydroxyphenyl)-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-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31(36),32,34-nonadecaen-5-yl]phenol?

The canonical SMILES for 2,6-ditert-butyl-4-[14,23,32-tris(3,5-ditert-butyl-4-hydroxyphenyl)-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-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31(36),32,34-nonadecaen-5-yl]phenol is CC(C)(C)c1cc(-c2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(-c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)c52)-c2cccc(-c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)c2-4)c2cccc(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c32)cc(C(C)(C)C)c1O.

What is the InChIKey of 2,6-ditert-butyl-4-[14,23,32-tris(3,5-ditert-butyl-4-hydroxyphenyl)-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-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31(36),32,34-nonadecaen-5-yl]phenol?

The InChIKey is BBNQKTSKYNUUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H98N8O4/c1-81(2,3)57-37-45(38-58(69(57)97)82(4,5)6)49-29-25-33-53-65(49)77-89-73(53)94-78-67-51(47-41-61(85(13,14)15)71(99)62(42-47)86(16,17)18)31-27-35-55(67)75(91-78)96-80-68-52(48-43-63(87(19,20)21)72(100)64(44-48)88(22,23)24)32-28-36-56(68)76(92-80)95-79-66-50(30-26-34-54(66)74(90-79)93-77)46-39-59(83(7,8)9)70(98)60(40-46)84(10,11)12/h25-44,97-100H,1-24H3,(H2,89,90,91,92,93,94,95,96).

What are the key properties of 2,6-ditert-butyl-4-[14,23,32-tris(3,5-ditert-butyl-4-hydroxyphenyl)-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-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31(36),32,34-nonadecaen-5-yl]phenol?

2,6-ditert-butyl-4-[14,23,32-tris(3,5-ditert-butyl-4-hydroxyphenyl)-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-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31(36),32,34-nonadecaen-5-yl]phenol has a molecular weight of 1331.80 g/mol, XLogP of 22.74, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-ditert-butyl-4-[14,23,32-tris(3,5-ditert-butyl-4-hydroxyphenyl)-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-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31(36),32,34-nonadecaen-5-yl]phenol is sourced from PubChem (CID 137286280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).