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

C36H32N2O2S — CID 162777351

IUPAC3-tert-butyl-2-[3-tert-butyl-5-(6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaen-3-yl)phenoxy]-6-pyridin-2-ylpyridine
SMILESCC(C)(C)c1cc(Oc2nc(-c3ccccn3)ccc2C(C)(C)C)cc(-c2cc3oc4cccc5sc(c2)c3c45)c1
InChIInChI=1S/C36H32N2O2S/c1-35(2,3)23-16-21(22-18-29-33-31(19-22)41-30-12-9-11-28(40-29)32(30)33)17-24(20-23)39-34-25(36(4,5)6)13-14-27(38-34)26-10-7-8-15-37-26/h7-20H,1-6H3
InChIKeyRIEHTWOLPPOKOV-UHFFFAOYSA-N
MW556.73 g/mol
LogP10.75
Rot. Bonds4

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

3-tert-butyl-2-[3-tert-butyl-5-(6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaen-3-yl)phenoxy]-6-pyridin-2-ylpyridine (PubChem CID 162777351) has the molecular formula C36H32N2O2S and a molecular weight of 556.73 g/mol. Its IUPAC name is 3-tert-butyl-2-[3-tert-butyl-5-(6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaen-3-yl)phenoxy]-6-pyridin-2-ylpyridine.

Molecular Properties

Compound Name3-tert-butyl-2-[3-tert-butyl-5-(6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaen-3-yl)phenoxy]-6-pyridin-2-ylpyridine
PubChem CID162777351
Molecular FormulaC36H32N2O2S
Molecular Weight556.73 g/mol
Exact Mass556.22
IUPAC Name3-tert-butyl-2-[3-tert-butyl-5-(6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaen-3-yl)phenoxy]-6-pyridin-2-ylpyridine
SMILESCC(C)(C)c1cc(Oc2nc(-c3ccccn3)ccc2C(C)(C)C)cc(-c2cc3oc4cccc5sc(c2)c3c45)c1
InChIInChI=1S/C36H32N2O2S/c1-35(2,3)23-16-21(22-18-29-33-31(19-22)41-30-12-9-11-28(40-29)32(30)33)17-24(20-23)39-34-25(36(4,5)6)13-14-27(38-34)26-10-7-8-15-37-26/h7-20H,1-6H3
InChIKeyRIEHTWOLPPOKOV-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 3-tert-butyl-2-[3-tert-butyl-5-(6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaen-3-yl)phenoxy]-6-pyridin-2-ylpyridine with MolForge

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Launch Full Analysis

Related Compounds

3-[3-tert-butyl-5-(2-tert-butyl-5-pyridin-2-ylphenoxy)phenyl]-6,14-dioxa-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaene
CID 162777110
CID 162777282
CID 162777282
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
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
4-(3,5-ditert-butylphenyl)-2-naphthalen-2-yl-6-pyridin-2-ylpyridine
CID 132607748
2-pyridin-2-yl-6-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-4-[2-pyridin-2-yl-6-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]pyridine
CID 15448140
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
2-(4-tert-butyl-2-pyridinyl)-6-(6-pyridin-2-yl-2-pyridinyl)pyridine
CID 15827510
1-tert-butyl-7-(4-tert-butyldibenzothiophen-2-yl)dibenzofuran
CID 138700384
CID 162777242
CID 162777242
4-phenyl-2-[6-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-6-pyridin-2-ylpyridine
CID 15788654
2-(5-dibenzothiophen-3-yl-2-pyridinyl)-4-phenyl-6-pyridin-2-ylpyridine
CID 164817004

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-[3-tert-butyl-5-(6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaen-3-yl)phenoxy]-6-pyridin-2-ylpyridine?
The IUPAC name of 3-tert-butyl-2-[3-tert-butyl-5-(6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaen-3-yl)phenoxy]-6-pyridin-2-ylpyridine (CID 162777351) is 3-tert-butyl-2-[3-tert-butyl-5-(6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaen-3-yl)phenoxy]-6-pyridin-2-ylpyridine.
What is the SMILES notation for 3-tert-butyl-2-[3-tert-butyl-5-(6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaen-3-yl)phenoxy]-6-pyridin-2-ylpyridine?
The canonical SMILES for 3-tert-butyl-2-[3-tert-butyl-5-(6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaen-3-yl)phenoxy]-6-pyridin-2-ylpyridine is CC(C)(C)c1cc(Oc2nc(-c3ccccn3)ccc2C(C)(C)C)cc(-c2cc3oc4cccc5sc(c2)c3c45)c1.
What is the InChIKey of 3-tert-butyl-2-[3-tert-butyl-5-(6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaen-3-yl)phenoxy]-6-pyridin-2-ylpyridine?
The InChIKey is RIEHTWOLPPOKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O2S/c1-35(2,3)23-16-21(22-18-29-33-31(19-22)41-30-12-9-11-28(40-29)32(30)33)17-24(20-23)39-34-25(36(4,5)6)13-14-27(38-34)26-10-7-8-15-37-26/h7-20H,1-6H3.
What are the key properties of 3-tert-butyl-2-[3-tert-butyl-5-(6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaen-3-yl)phenoxy]-6-pyridin-2-ylpyridine?
3-tert-butyl-2-[3-tert-butyl-5-(6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaen-3-yl)phenoxy]-6-pyridin-2-ylpyridine 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 3-tert-butyl-2-[3-tert-butyl-5-(6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaen-3-yl)phenoxy]-6-pyridin-2-ylpyridine is sourced from PubChem (CID 162777351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).