2-[[5,11,17,23-tetratert-butyl-26-phenylmethoxy-27,28-bis(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine

C69H77N3O4 — CID 10351040

About 2-[[5,11,17,23-tetratert-butyl-26-phenylmethoxy-27,28-bis(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine

2-[[5,11,17,23-tetratert-butyl-26-phenylmethoxy-27,28-bis(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine (PubChem CID 10351040) has the molecular formula C69H77N3O4 and a molecular weight of 1012.39 g/mol. Its IUPAC name is 2-[[5,11,17,23-tetratert-butyl-26-phenylmethoxy-27,28-bis(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine.

Molecular Properties

• Compound Name: 2-[[5,11,17,23-tetratert-butyl-26-phenylmethoxy-27,28-bis(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine
• PubChem CID: 10351040
• Molecular Formula: C69H77N3O4
• Molecular Weight: 1012.39 g/mol
• Exact Mass: 1011.59
• IUPAC Name: 2-[[5,11,17,23-tetratert-butyl-26-phenylmethoxy-27,28-bis(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine
• SMILES: CC(C)(C)c1cc2c(OCc3ccccc3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccn1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccn1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccn1)C2
• InChI: InChI=1S/C69H77N3O4/c1-66(2,3)55-34-47-30-49-36-56(67(4,5)6)38-51(63(49)74-43-59-24-16-19-27-70-59)32-53-40-58(69(10,11)12)41-54(65(53)76-45-61-26-18-21-29-72-61)33-52-39-57(68(7,8)9)37-50(64(52)75-44-60-25-17-20-28-71-60)31-48(35-55)62(47)73-42-46-22-14-13-15-23-46/h13-29,34-41H,30-33,42-45H2,1-12H3
• InChIKey: UBXHJLHIVNCDFI-UHFFFAOYSA-N
• XLogP: 16.05
• TPSA: 75.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.39
LogP ≤ 5	16.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5,11,17,23-tetratert-butyl-26-phenylmethoxy-27,28-bis(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine?

The IUPAC name of 2-[[5,11,17,23-tetratert-butyl-26-phenylmethoxy-27,28-bis(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine (CID 10351040) is 2-[[5,11,17,23-tetratert-butyl-26-phenylmethoxy-27,28-bis(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine.

What is the SMILES notation for 2-[[5,11,17,23-tetratert-butyl-26-phenylmethoxy-27,28-bis(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine?

The canonical SMILES for 2-[[5,11,17,23-tetratert-butyl-26-phenylmethoxy-27,28-bis(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine is CC(C)(C)c1cc2c(OCc3ccccc3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccn1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccn1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccn1)C2.

What is the InChIKey of 2-[[5,11,17,23-tetratert-butyl-26-phenylmethoxy-27,28-bis(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine?

The InChIKey is UBXHJLHIVNCDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H77N3O4/c1-66(2,3)55-34-47-30-49-36-56(67(4,5)6)38-51(63(49)74-43-59-24-16-19-27-70-59)32-53-40-58(69(10,11)12)41-54(65(53)76-45-61-26-18-21-29-72-61)33-52-39-57(68(7,8)9)37-50(64(52)75-44-60-25-17-20-28-71-60)31-48(35-55)62(47)73-42-46-22-14-13-15-23-46/h13-29,34-41H,30-33,42-45H2,1-12H3.

What are the key properties of 2-[[5,11,17,23-tetratert-butyl-26-phenylmethoxy-27,28-bis(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine?

2-[[5,11,17,23-tetratert-butyl-26-phenylmethoxy-27,28-bis(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine has a molecular weight of 1012.39 g/mol, XLogP of 16.05, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,11,17,23-tetratert-butyl-26-phenylmethoxy-27,28-bis(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine is sourced from PubChem (CID 10351040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).