2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis(pyridin-2-ylmethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]pyridine

C75H81N3O6 — CID 101165775

About 2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis(pyridin-2-ylmethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]pyridine

2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis(pyridin-2-ylmethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]pyridine (PubChem CID 101165775) has the molecular formula C75H81N3O6 and a molecular weight of 1120.49 g/mol. Its IUPAC name is 2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis(pyridin-2-ylmethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]pyridine.

Molecular Properties

• Compound Name: 2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis(pyridin-2-ylmethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]pyridine
• PubChem CID: 101165775
• Molecular Formula: C75H81N3O6
• Molecular Weight: 1120.49 g/mol
• Exact Mass: 1119.61
• IUPAC Name: 2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis(pyridin-2-ylmethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]pyridine
• SMILES: COc1c2cc(C(C)(C)C)cc1Cc1cccc(c1OCc1ccccn1)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cccc(c1OCc1ccccn1)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cccc(c1OCc1ccccn1)C2
• InChI: InChI=1S/C75H81N3O6/c1-73(2,3)61-40-55-34-49-22-19-24-51(70(49)82-46-64-28-13-16-31-76-64)36-57-42-62(74(4,5)6)44-59(68(57)80-11)38-53-26-21-27-54(72(53)84-48-66-30-15-18-33-78-66)39-60-45-63(75(7,8)9)43-58(69(60)81-12)37-52-25-20-23-50(35-56(41-61)67(55)79-10)71(52)83-47-65-29-14-17-32-77-65/h13-33,40-45H,34-39,46-48H2,1-12H3
• InChIKey: LNKNPDOYHSVSEI-UHFFFAOYSA-N
• XLogP: 16.39
• TPSA: 94.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.49
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis(pyridin-2-ylmethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]pyridine?

The IUPAC name of 2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis(pyridin-2-ylmethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]pyridine (CID 101165775) is 2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis(pyridin-2-ylmethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]pyridine.

What is the SMILES notation for 2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis(pyridin-2-ylmethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]pyridine?

The canonical SMILES for 2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis(pyridin-2-ylmethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]pyridine is COc1c2cc(C(C)(C)C)cc1Cc1cccc(c1OCc1ccccn1)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cccc(c1OCc1ccccn1)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cccc(c1OCc1ccccn1)C2.

What is the InChIKey of 2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis(pyridin-2-ylmethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]pyridine?

The InChIKey is LNKNPDOYHSVSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H81N3O6/c1-73(2,3)61-40-55-34-49-22-19-24-51(70(49)82-46-64-28-13-16-31-76-64)36-57-42-62(74(4,5)6)44-59(68(57)80-11)38-53-26-21-27-54(72(53)84-48-66-30-15-18-33-78-66)39-60-45-63(75(7,8)9)43-58(69(60)81-12)37-52-25-20-23-50(35-56(41-61)67(55)79-10)71(52)83-47-65-29-14-17-32-77-65/h13-33,40-45H,34-39,46-48H2,1-12H3.

What are the key properties of 2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis(pyridin-2-ylmethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]pyridine?

2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis(pyridin-2-ylmethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]pyridine has a molecular weight of 1120.49 g/mol, XLogP of 16.39, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,17,29-tritert-butyl-38,40,42-trimethoxy-39,41-bis(pyridin-2-ylmethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxymethyl]pyridine is sourced from PubChem (CID 101165775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).