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

IUPAC12-[[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
SMILESCc1cc(Oc2cc(C(C)(C)C)cc(-c3cccc(C(C)(C)C)c3)n2)nc2c1sc1cc(CC(C)(C)C)cc3oc4c5ccccc5cc2c4c31
InChIInChI=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
InChIKeyLXMQAOJSZHLNSM-UHFFFAOYSA-N
MW690.95 g/mol
LogP13.85
Rot. Bonds4

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 Name12-[[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 CID170780920
Molecular FormulaC46H46N2O2S
Molecular Weight690.95 g/mol
Exact Mass690.33
IUPAC Name12-[[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
SMILESCc1cc(Oc2cc(C(C)(C)C)cc(-c3cccc(C(C)(C)C)c3)n2)nc2c1sc1cc(CC(C)(C)C)cc3oc4c5ccccc5cc2c4c31
InChIInChI=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
InChIKeyLXMQAOJSZHLNSM-UHFFFAOYSA-N
XLogP13.85
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.95
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

CID 170780795
CID 170780795
3-[4-tert-butyl-6-(2-tert-butyl-5-phenylphenoxy)-2-pyridinyl]-14-oxa-6-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene
CID 162777430
14-[(4-tert-butyl-6-phenyl-2-pyridinyl)oxy]-9-methyl-2,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene
CID 177119945
3-[4-tert-butyl-6-(2-tert-butyl-5-phenylphenoxy)-2-pyridinyl]-6-oxa-14-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaene
CID 162777428
[2-(4-tert-butylnaphthalen-2-yl)-6-[[6-(3-tert-butylphenyl)-2-pyridinyl]oxy]-4-pyridinyl]-trimethylgermane
CID 177122712
4-(2,2-dimethylpropyl)-2-[6-[1-[3-(4-phenylphenyl)phenyl]-1-pyridin-2-ylethyl]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl]-6-(1-phenyl-1-pyridin-2-ylethyl)pyridine
CID 162495557
9-[6-tert-butyl-3-[[4-(2,6-ditert-butylphenyl)-6-phenyl-2-pyridinyl]oxy]isoquinolin-1-yl]-14-phenyl-11,15-dithia-13-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene
CID 165168178
2-[6-[3-(4-dibenzofuran-4-yl-6-methyl-2-pyridinyl)phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]-6-methylphenol
CID 170524522
4-(2,2-dimethylpropyl)-2-(5-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-7-yl)pyridine
CID 164846155
4-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
CID 166043891
1-(4-tert-butyl-2-phenylphenyl)-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole
CID 156657761
2-(3,5-diphenylphenyl)-4-naphthalen-1-yl-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)pyridine
CID 167132645

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).