4-[[48-bromo-5,11,17,23,29,35-hexatert-butyl-50,51,52-tris(pyridin-4-ylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(37),3(52),4,6,9,11,13(51),15(47),16,18,21(50),22,24,27,29,31(49),33,35,40(48),41,43-henicosaen-49-yl]oxymethyl]pyridine

C98H109BrN4O6 — CID 101142598

About 4-[[48-bromo-5,11,17,23,29,35-hexatert-butyl-50,51,52-tris(pyridin-4-ylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(37),3(52),4,6,9,11,13(51),15(47),16,18,21(50),22,24,27,29,31(49),33,35,40(48),41,43-henicosaen-49-yl]oxymethyl]pyridine

4-[[48-bromo-5,11,17,23,29,35-hexatert-butyl-50,51,52-tris(pyridin-4-ylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(37),3(52),4,6,9,11,13(51),15(47),16,18,21(50),22,24,27,29,31(49),33,35,40(48),41,43-henicosaen-49-yl]oxymethyl]pyridine (PubChem CID 101142598) has the molecular formula C98H109BrN4O6 and a molecular weight of 1518.88 g/mol. Its IUPAC name is 4-[[48-bromo-5,11,17,23,29,35-hexatert-butyl-50,51,52-tris(pyridin-4-ylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(37),3(52),4,6,9,11,13(51),15(47),16,18,21(50),22,24,27,29,31(49),33,35,40(48),41,43-henicosaen-49-yl]oxymethyl]pyridine.

Molecular Properties

• Compound Name: 4-[[48-bromo-5,11,17,23,29,35-hexatert-butyl-50,51,52-tris(pyridin-4-ylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(37),3(52),4,6,9,11,13(51),15(47),16,18,21(50),22,24,27,29,31(49),33,35,40(48),41,43-henicosaen-49-yl]oxymethyl]pyridine
• PubChem CID: 101142598
• Molecular Formula: C98H109BrN4O6
• Molecular Weight: 1518.88 g/mol
• Exact Mass: 1516.75
• IUPAC Name: 4-[[48-bromo-5,11,17,23,29,35-hexatert-butyl-50,51,52-tris(pyridin-4-ylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(37),3(52),4,6,9,11,13(51),15(47),16,18,21(50),22,24,27,29,31(49),33,35,40(48),41,43-henicosaen-49-yl]oxymethyl]pyridine
• SMILES: CC(C)(C)c1cc2c(OCc3ccncc3)c(c1)Cc1cc(C(C)(C)C)cc3c1OCc1cccc(c1Br)COc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCc1ccncc1)Cc1cc(C(C)(C)C)cc(c1OCc1ccncc1)C3)Cc1cc(C(C)(C)C)cc(c1OCc1ccncc1)C2
• InChI: InChI=1S/C98H109BrN4O6/c1-93(2,3)80-44-68-38-69-45-81(94(4,5)6)49-73(88(69)105-57-63-24-32-101-33-25-63)41-78-54-85(98(16,17)18)55-79-43-75-51-83(96(10,11)12)47-71(90(75)107-59-65-28-36-103-37-29-65)39-70-46-82(95(7,8)9)50-74(89(70)106-58-64-26-34-102-35-27-64)42-77-53-84(97(13,14)15)52-76(40-72(48-80)87(68)104-56-62-22-30-100-31-23-62)91(77)108-60-66-20-19-21-67(86(66)99)61-109-92(78)79/h19-37,44-55H,38-43,56-61H2,1-18H3
• InChIKey: WJMHTGNZKITWCR-UHFFFAOYSA-N
• XLogP: 23.46
• TPSA: 106.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1518.88
LogP ≤ 5	23.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[48-bromo-5,11,17,23,29,35-hexatert-butyl-50,51,52-tris(pyridin-4-ylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(37),3(52),4,6,9,11,13(51),15(47),16,18,21(50),22,24,27,29,31(49),33,35,40(48),41,43-henicosaen-49-yl]oxymethyl]pyridine?

The IUPAC name of 4-[[48-bromo-5,11,17,23,29,35-hexatert-butyl-50,51,52-tris(pyridin-4-ylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(37),3(52),4,6,9,11,13(51),15(47),16,18,21(50),22,24,27,29,31(49),33,35,40(48),41,43-henicosaen-49-yl]oxymethyl]pyridine (CID 101142598) is 4-[[48-bromo-5,11,17,23,29,35-hexatert-butyl-50,51,52-tris(pyridin-4-ylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(37),3(52),4,6,9,11,13(51),15(47),16,18,21(50),22,24,27,29,31(49),33,35,40(48),41,43-henicosaen-49-yl]oxymethyl]pyridine.

What is the SMILES notation for 4-[[48-bromo-5,11,17,23,29,35-hexatert-butyl-50,51,52-tris(pyridin-4-ylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(37),3(52),4,6,9,11,13(51),15(47),16,18,21(50),22,24,27,29,31(49),33,35,40(48),41,43-henicosaen-49-yl]oxymethyl]pyridine?

The canonical SMILES for 4-[[48-bromo-5,11,17,23,29,35-hexatert-butyl-50,51,52-tris(pyridin-4-ylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(37),3(52),4,6,9,11,13(51),15(47),16,18,21(50),22,24,27,29,31(49),33,35,40(48),41,43-henicosaen-49-yl]oxymethyl]pyridine is CC(C)(C)c1cc2c(OCc3ccncc3)c(c1)Cc1cc(C(C)(C)C)cc3c1OCc1cccc(c1Br)COc1c(cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCc1ccncc1)Cc1cc(C(C)(C)C)cc(c1OCc1ccncc1)C3)Cc1cc(C(C)(C)C)cc(c1OCc1ccncc1)C2.

What is the InChIKey of 4-[[48-bromo-5,11,17,23,29,35-hexatert-butyl-50,51,52-tris(pyridin-4-ylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(37),3(52),4,6,9,11,13(51),15(47),16,18,21(50),22,24,27,29,31(49),33,35,40(48),41,43-henicosaen-49-yl]oxymethyl]pyridine?

The InChIKey is WJMHTGNZKITWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H109BrN4O6/c1-93(2,3)80-44-68-38-69-45-81(94(4,5)6)49-73(88(69)105-57-63-24-32-101-33-25-63)41-78-54-85(98(16,17)18)55-79-43-75-51-83(96(10,11)12)47-71(90(75)107-59-65-28-36-103-37-29-65)39-70-46-82(95(7,8)9)50-74(89(70)106-58-64-26-34-102-35-27-64)42-77-53-84(97(13,14)15)52-76(40-72(48-80)87(68)104-56-62-22-30-100-31-23-62)91(77)108-60-66-20-19-21-67(86(66)99)61-109-92(78)79/h19-37,44-55H,38-43,56-61H2,1-18H3.

What are the key properties of 4-[[48-bromo-5,11,17,23,29,35-hexatert-butyl-50,51,52-tris(pyridin-4-ylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(37),3(52),4,6,9,11,13(51),15(47),16,18,21(50),22,24,27,29,31(49),33,35,40(48),41,43-henicosaen-49-yl]oxymethyl]pyridine?

4-[[48-bromo-5,11,17,23,29,35-hexatert-butyl-50,51,52-tris(pyridin-4-ylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(37),3(52),4,6,9,11,13(51),15(47),16,18,21(50),22,24,27,29,31(49),33,35,40(48),41,43-henicosaen-49-yl]oxymethyl]pyridine has a molecular weight of 1518.88 g/mol, XLogP of 23.46, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[48-bromo-5,11,17,23,29,35-hexatert-butyl-50,51,52-tris(pyridin-4-ylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(37),3(52),4,6,9,11,13(51),15(47),16,18,21(50),22,24,27,29,31(49),33,35,40(48),41,43-henicosaen-49-yl]oxymethyl]pyridine is sourced from PubChem (CID 101142598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).