12-[[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]oxy]-19-(2,2-dimethylpropyl)-14-methyl-24-oxa-16-thia-11-azahexacyclo[19.2.1.02,7.09,23.010,15.017,22]tetracosa-1(23),2,4,6,8,10(15),11,13,17,19,21-undecaene

C₄₆H₄₆N₂O₂S — CID 170780920

About 12-[[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]oxy]-19-(2,2-dimethylpropyl)-14-methyl-24-oxa-16-thia-11-azahexacyclo[19.2.1.02,7.09,23.010,15.017,22]tetracosa-1(23),2,4,6,8,10(15),11,13,17,19,21-undecaene

12-[[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]oxy]-19-(2,2-dimethylpropyl)-14-methyl-24-oxa-16-thia-11-azahexacyclo[19.2.1.02,7.09,23.010,15.017,22]tetracosa-1(23),2,4,6,8,10(15),11,13,17,19,21-undecaene (PubChem CID 170780920) has the molecular formula C₄₆H₄₆N₂O₂S and a molecular weight of 690.95 g/mol. Its IUPAC name is 12-[[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]oxy]-19-(2,2-dimethylpropyl)-14-methyl-24-oxa-16-thia-11-azahexacyclo[19.2.1.02,7.09,23.010,15.017,22]tetracosa-1(23),2,4,6,8,10(15),11,13,17,19,21-undecaene.

Molecular Properties

• Compound Name: 12-[[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]oxy]-19-(2,2-dimethylpropyl)-14-methyl-24-oxa-16-thia-11-azahexacyclo[19.2.1.02,7.09,23.010,15.017,22]tetracosa-1(23),2,4,6,8,10(15),11,13,17,19,21-undecaene
• PubChem CID: 170780920
• Molecular Formula: C₄₆H₄₆N₂O₂S
• Molecular Weight: 690.95 g/mol
• Exact Mass: 690.33
• IUPAC Name: 12-[[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]oxy]-19-(2,2-dimethylpropyl)-14-methyl-24-oxa-16-thia-11-azahexacyclo[19.2.1.02,7.09,23.010,15.017,22]tetracosa-1(23),2,4,6,8,10(15),11,13,17,19,21-undecaene
• SMILES: Cc1cc(Oc2cc(C(C)(C)C)cc(-c3cccc(C(C)(C)C)c3)n2)nc2c1sc1cc(CC(C)(C)C)cc3oc4c5ccccc5cc2c4c31
• InChI: InChI=1S/C46H46N2O2S/c1-26-18-37(50-38-24-31(46(8,9)10)23-34(47-38)29-15-13-16-30(21-29)45(5,6)7)48-41-33-22-28-14-11-12-17-32(28)42-39(33)40-35(49-42)19-27(25-44(2,3)4)20-36(40)51-43(26)41/h11-24H,25H2,1-10H3
• InChIKey: LXMQAOJSZHLNSM-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 48.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.95
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]oxy]-19-(2,2-dimethylpropyl)-14-methyl-24-oxa-16-thia-11-azahexacyclo[19.2.1.02,7.09,23.010,15.017,22]tetracosa-1(23),2,4,6,8,10(15),11,13,17,19,21-undecaene?

The IUPAC name of 12-[[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]oxy]-19-(2,2-dimethylpropyl)-14-methyl-24-oxa-16-thia-11-azahexacyclo[19.2.1.02,7.09,23.010,15.017,22]tetracosa-1(23),2,4,6,8,10(15),11,13,17,19,21-undecaene (CID 170780920) is 12-[[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]oxy]-19-(2,2-dimethylpropyl)-14-methyl-24-oxa-16-thia-11-azahexacyclo[19.2.1.02,7.09,23.010,15.017,22]tetracosa-1(23),2,4,6,8,10(15),11,13,17,19,21-undecaene.

What is the SMILES notation for 12-[[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]oxy]-19-(2,2-dimethylpropyl)-14-methyl-24-oxa-16-thia-11-azahexacyclo[19.2.1.02,7.09,23.010,15.017,22]tetracosa-1(23),2,4,6,8,10(15),11,13,17,19,21-undecaene?

The canonical SMILES for 12-[[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]oxy]-19-(2,2-dimethylpropyl)-14-methyl-24-oxa-16-thia-11-azahexacyclo[19.2.1.02,7.09,23.010,15.017,22]tetracosa-1(23),2,4,6,8,10(15),11,13,17,19,21-undecaene is Cc1cc(Oc2cc(C(C)(C)C)cc(-c3cccc(C(C)(C)C)c3)n2)nc2c1sc1cc(CC(C)(C)C)cc3oc4c5ccccc5cc2c4c31.

What is the InChIKey of 12-[[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]oxy]-19-(2,2-dimethylpropyl)-14-methyl-24-oxa-16-thia-11-azahexacyclo[19.2.1.02,7.09,23.010,15.017,22]tetracosa-1(23),2,4,6,8,10(15),11,13,17,19,21-undecaene?

The InChIKey is LXMQAOJSZHLNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N2O2S/c1-26-18-37(50-38-24-31(46(8,9)10)23-34(47-38)29-15-13-16-30(21-29)45(5,6)7)48-41-33-22-28-14-11-12-17-32(28)42-39(33)40-35(49-42)19-27(25-44(2,3)4)20-36(40)51-43(26)41/h11-24H,25H2,1-10H3.

What are the key properties of 12-[[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]oxy]-19-(2,2-dimethylpropyl)-14-methyl-24-oxa-16-thia-11-azahexacyclo[19.2.1.02,7.09,23.010,15.017,22]tetracosa-1(23),2,4,6,8,10(15),11,13,17,19,21-undecaene?

12-[[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]oxy]-19-(2,2-dimethylpropyl)-14-methyl-24-oxa-16-thia-11-azahexacyclo[19.2.1.02,7.09,23.010,15.017,22]tetracosa-1(23),2,4,6,8,10(15),11,13,17,19,21-undecaene has a molecular weight of 690.95 g/mol, XLogP of 13.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]oxy]-19-(2,2-dimethylpropyl)-14-methyl-24-oxa-16-thia-11-azahexacyclo[19.2.1.02,7.09,23.010,15.017,22]tetracosa-1(23),2,4,6,8,10(15),11,13,17,19,21-undecaene is sourced from PubChem (CID 170780920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170780920 — identifiers, structure, computed properties (public domain)

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