4-tert-butylphenol;methanol;5,11,17,23,29,35,41,47-octatert-butylnonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

C108H146N2O10 — CID 157486714

About 4-tert-butylphenol;methanol;5,11,17,23,29,35,41,47-octatert-butylnonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

4-tert-butylphenol;methanol;5,11,17,23,29,35,41,47-octatert-butylnonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (PubChem CID 157486714) has the molecular formula C108H146N2O10 and a molecular weight of 1632.36 g/mol. Its IUPAC name is 4-tert-butylphenol;methanol;5,11,17,23,29,35,41,47-octatert-butylnonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.

Molecular Properties

• Compound Name: 4-tert-butylphenol;methanol;5,11,17,23,29,35,41,47-octatert-butylnonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
• PubChem CID: 157486714
• Molecular Formula: C108H146N2O10
• Molecular Weight: 1632.36 g/mol
• Exact Mass: 1631.10
• IUPAC Name: 4-tert-butylphenol;methanol;5,11,17,23,29,35,41,47-octatert-butylnonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
• SMILES: C1CCC2=NCCCN2CC1.CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2.CC(C)(C)c1ccc(O)cc1.CO
• InChI: InChI=1S/C88H112O8.C10H14O.C9H16N2.CH4O/c1-81(2,3)65-33-49-25-51-35-66(82(4,5)6)37-53(74(51)90)27-55-39-68(84(10,11)12)41-57(76(55)92)29-59-43-70(86(16,17)18)45-61(78(59)94)31-63-47-72(88(22,23)24)48-64(80(63)96)32-62-46-71(87(19,20)21)44-60(79(62)95)30-58-42-69(85(13,14)15)40-56(77(58)93)28-54-38-67(83(7,8)9)36-52(75(54)91)26-50(34-65)73(49)89;1-10(2,3)8-4-6-9(11)7-5-8;1-2-5-9-10-6-4-8-11(9)7-3-1;1-2/h33-48,89-96H,25-32H2,1-24H3;4-7,11H,1-3H3;1-8H2;2H,1H3
• InChIKey: BWUKRKOIIRGOOK-UHFFFAOYSA-N
• XLogP: 24.71
• TPSA: 217.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1632.36
LogP ≤ 5	24.71
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylphenol;methanol;5,11,17,23,29,35,41,47-octatert-butylnonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?

The IUPAC name of 4-tert-butylphenol;methanol;5,11,17,23,29,35,41,47-octatert-butylnonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (CID 157486714) is 4-tert-butylphenol;methanol;5,11,17,23,29,35,41,47-octatert-butylnonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.

What is the SMILES notation for 4-tert-butylphenol;methanol;5,11,17,23,29,35,41,47-octatert-butylnonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?

The canonical SMILES for 4-tert-butylphenol;methanol;5,11,17,23,29,35,41,47-octatert-butylnonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is C1CCC2=NCCCN2CC1.CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2.CC(C)(C)c1ccc(O)cc1.CO.

What is the InChIKey of 4-tert-butylphenol;methanol;5,11,17,23,29,35,41,47-octatert-butylnonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?

The InChIKey is BWUKRKOIIRGOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H112O8.C10H14O.C9H16N2.CH4O/c1-81(2,3)65-33-49-25-51-35-66(82(4,5)6)37-53(74(51)90)27-55-39-68(84(10,11)12)41-57(76(55)92)29-59-43-70(86(16,17)18)45-61(78(59)94)31-63-47-72(88(22,23)24)48-64(80(63)96)32-62-46-71(87(19,20)21)44-60(79(62)95)30-58-42-69(85(13,14)15)40-56(77(58)93)28-54-38-67(83(7,8)9)36-52(75(54)91)26-50(34-65)73(49)89;1-10(2,3)8-4-6-9(11)7-5-8;1-2-5-9-10-6-4-8-11(9)7-3-1;1-2/h33-48,89-96H,25-32H2,1-24H3;4-7,11H,1-3H3;1-8H2;2H,1H3.

What are the key properties of 4-tert-butylphenol;methanol;5,11,17,23,29,35,41,47-octatert-butylnonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?

4-tert-butylphenol;methanol;5,11,17,23,29,35,41,47-octatert-butylnonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine has a molecular weight of 1632.36 g/mol, XLogP of 24.71, 0 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butylphenol;methanol;5,11,17,23,29,35,41,47-octatert-butylnonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is sourced from PubChem (CID 157486714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).