5,11,17,23-tetratert-butyl-26,28-bis[5-(4-pyridin-4-ylpyridin-1-ium-1-yl)pentoxy]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-dodecaene-25,27-diol

C74H90N4O4+2 — CID 11804459

About 5,11,17,23-tetratert-butyl-26,28-bis[5-(4-pyridin-4-ylpyridin-1-ium-1-yl)pentoxy]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-dodecaene-25,27-diol

5,11,17,23-tetratert-butyl-26,28-bis[5-(4-pyridin-4-ylpyridin-1-ium-1-yl)pentoxy]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-dodecaene-25,27-diol (PubChem CID 11804459) has the molecular formula C74H90N4O4+2 and a molecular weight of 1099.56 g/mol. Its IUPAC name is 5,11,17,23-tetratert-butyl-26,28-bis[5-(4-pyridin-4-ylpyridin-1-ium-1-yl)pentoxy]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-dodecaene-25,27-diol.

Molecular Properties

• Compound Name: 5,11,17,23-tetratert-butyl-26,28-bis[5-(4-pyridin-4-ylpyridin-1-ium-1-yl)pentoxy]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-dodecaene-25,27-diol
• PubChem CID: 11804459
• Molecular Formula: C74H90N4O4+2
• Molecular Weight: 1099.56 g/mol
• Exact Mass: 1098.70
• IUPAC Name: 5,11,17,23-tetratert-butyl-26,28-bis[5-(4-pyridin-4-ylpyridin-1-ium-1-yl)pentoxy]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-dodecaene-25,27-diol
• SMILES: CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCCC[n+]1ccc(-c3ccncc3)cc1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCCCC[n+]1ccc(-c3ccncc3)cc1)C2
• InChI: InChI=1S/C74H88N4O4/c1-71(2,3)63-43-55-39-59-47-65(73(7,8)9)49-61(69(59)81-37-17-13-15-31-77-33-23-53(24-34-77)51-19-27-75-28-20-51)41-57-45-64(72(4,5)6)46-58(68(57)80)42-62-50-66(74(10,11)12)48-60(40-56(44-63)67(55)79)70(62)82-38-18-14-16-32-78-35-25-54(26-36-78)52-21-29-76-30-22-52/h19-30,33-36,43-50H,13-18,31-32,37-42H2,1-12H3/p+2
• InChIKey: DLHDSGFSXJEQIM-UHFFFAOYSA-P
• XLogP: 16.16
• TPSA: 92.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.56
LogP ≤ 5	16.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetratert-butyl-26,28-bis[5-(4-pyridin-4-ylpyridin-1-ium-1-yl)pentoxy]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-dodecaene-25,27-diol?

The IUPAC name of 5,11,17,23-tetratert-butyl-26,28-bis[5-(4-pyridin-4-ylpyridin-1-ium-1-yl)pentoxy]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-dodecaene-25,27-diol (CID 11804459) is 5,11,17,23-tetratert-butyl-26,28-bis[5-(4-pyridin-4-ylpyridin-1-ium-1-yl)pentoxy]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-dodecaene-25,27-diol.

What is the SMILES notation for 5,11,17,23-tetratert-butyl-26,28-bis[5-(4-pyridin-4-ylpyridin-1-ium-1-yl)pentoxy]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-dodecaene-25,27-diol?

The canonical SMILES for 5,11,17,23-tetratert-butyl-26,28-bis[5-(4-pyridin-4-ylpyridin-1-ium-1-yl)pentoxy]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-dodecaene-25,27-diol is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCCC[n+]1ccc(-c3ccncc3)cc1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCCCC[n+]1ccc(-c3ccncc3)cc1)C2.

What is the InChIKey of 5,11,17,23-tetratert-butyl-26,28-bis[5-(4-pyridin-4-ylpyridin-1-ium-1-yl)pentoxy]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-dodecaene-25,27-diol?

The InChIKey is DLHDSGFSXJEQIM-UHFFFAOYSA-P. The full InChI is InChI=1S/C74H88N4O4/c1-71(2,3)63-43-55-39-59-47-65(73(7,8)9)49-61(69(59)81-37-17-13-15-31-77-33-23-53(24-34-77)51-19-27-75-28-20-51)41-57-45-64(72(4,5)6)46-58(68(57)80)42-62-50-66(74(10,11)12)48-60(40-56(44-63)67(55)79)70(62)82-38-18-14-16-32-78-35-25-54(26-36-78)52-21-29-76-30-22-52/h19-30,33-36,43-50H,13-18,31-32,37-42H2,1-12H3/p+2.

What are the key properties of 5,11,17,23-tetratert-butyl-26,28-bis[5-(4-pyridin-4-ylpyridin-1-ium-1-yl)pentoxy]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-dodecaene-25,27-diol?

5,11,17,23-tetratert-butyl-26,28-bis[5-(4-pyridin-4-ylpyridin-1-ium-1-yl)pentoxy]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-dodecaene-25,27-diol has a molecular weight of 1099.56 g/mol, XLogP of 16.16, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17,23-tetratert-butyl-26,28-bis[5-(4-pyridin-4-ylpyridin-1-ium-1-yl)pentoxy]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-dodecaene-25,27-diol is sourced from PubChem (CID 11804459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).