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4-tert-butyl-2-[4-[3-(5-tert-butyl-2-pyridinyl)phenoxy]-6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaen-2-yl]pyridine

C36H32N2O2S — CID 162777485

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-tert-butyl-2-[4-[3-(5-tert-butyl-2-pyridinyl)phenoxy]-6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaen-2-yl]pyridine
SMILESCC(C)(C)c1ccc(-c2cccc(Oc3cc(-c4cc(C(C)(C)C)ccn4)c4sc5cccc6oc3c4c65)c2)nc1
InChIInChI=1S/C36H32N2O2S/c1-35(2,3)22-15-16-37-27(18-22)25-19-29(33-32-31-28(40-33)11-8-12-30(31)41-34(25)32)39-24-10-7-9-21(17-24)26-14-13-23(20-38-26)36(4,5)6/h7-20H,1-6H3
InChIKeyQCZBPACSVZGJPE-UHFFFAOYSA-N
MW556.73 g/mol
LogP10.75
Rot. Bonds4

About 4-tert-butyl-2-[4-[3-(5-tert-butyl-2-pyridinyl)phenoxy]-6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaen-2-yl]pyridine

4-tert-butyl-2-[4-[3-(5-tert-butyl-2-pyridinyl)phenoxy]-6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaen-2-yl]pyridine (PubChem CID 162777485) has the molecular formula C36H32N2O2S and a molecular weight of 556.73 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[3-(5-tert-butyl-2-pyridinyl)phenoxy]-6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaen-2-yl]pyridine.

Molecular Properties

Compound Name4-tert-butyl-2-[4-[3-(5-tert-butyl-2-pyridinyl)phenoxy]-6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaen-2-yl]pyridine
PubChem CID162777485
Molecular FormulaC36H32N2O2S
Molecular Weight556.73 g/mol
Exact Mass556.22
IUPAC Name4-tert-butyl-2-[4-[3-(5-tert-butyl-2-pyridinyl)phenoxy]-6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaen-2-yl]pyridine
SMILESCC(C)(C)c1ccc(-c2cccc(Oc3cc(-c4cc(C(C)(C)C)ccn4)c4sc5cccc6oc3c4c65)c2)nc1
InChIInChI=1S/C36H32N2O2S/c1-35(2,3)22-15-16-37-27(18-22)25-19-29(33-32-31-28(40-33)11-8-12-30(31)41-34(25)32)39-24-10-7-9-21(17-24)26-14-13-23(20-38-26)36(4,5)6/h7-20H,1-6H3
InChIKeyQCZBPACSVZGJPE-UHFFFAOYSA-N
XLogP10.75
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.73
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-tert-butyl-2-[4-[3-(5-tert-butyl-2-pyridinyl)phenoxy]-6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaen-2-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[4-[3-(5-tert-butyl-2-pyridinyl)phenoxy]-6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaen-2-yl]pyridine?
The IUPAC name of 4-tert-butyl-2-[4-[3-(5-tert-butyl-2-pyridinyl)phenoxy]-6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaen-2-yl]pyridine (CID 162777485) is 4-tert-butyl-2-[4-[3-(5-tert-butyl-2-pyridinyl)phenoxy]-6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaen-2-yl]pyridine.
What is the SMILES notation for 4-tert-butyl-2-[4-[3-(5-tert-butyl-2-pyridinyl)phenoxy]-6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaen-2-yl]pyridine?
The canonical SMILES for 4-tert-butyl-2-[4-[3-(5-tert-butyl-2-pyridinyl)phenoxy]-6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaen-2-yl]pyridine is CC(C)(C)c1ccc(-c2cccc(Oc3cc(-c4cc(C(C)(C)C)ccn4)c4sc5cccc6oc3c4c65)c2)nc1.
What is the InChIKey of 4-tert-butyl-2-[4-[3-(5-tert-butyl-2-pyridinyl)phenoxy]-6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaen-2-yl]pyridine?
The InChIKey is QCZBPACSVZGJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O2S/c1-35(2,3)22-15-16-37-27(18-22)25-19-29(33-32-31-28(40-33)11-8-12-30(31)41-34(25)32)39-24-10-7-9-21(17-24)26-14-13-23(20-38-26)36(4,5)6/h7-20H,1-6H3.
What are the key properties of 4-tert-butyl-2-[4-[3-(5-tert-butyl-2-pyridinyl)phenoxy]-6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaen-2-yl]pyridine?
4-tert-butyl-2-[4-[3-(5-tert-butyl-2-pyridinyl)phenoxy]-6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaen-2-yl]pyridine has a molecular weight of 556.73 g/mol, XLogP of 10.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[4-[3-(5-tert-butyl-2-pyridinyl)phenoxy]-6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaen-2-yl]pyridine is sourced from PubChem (CID 162777485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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