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

C36H32N2O2S — CID 162777430

IUPAC3-[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
SMILESCC(C)(C)c1cc(Oc2cc(-c3ccccc3)ccc2C(C)(C)C)nc(-c2cc3sc4cccc5oc(n2)c3c54)c1
InChIInChI=1S/C36H32N2O2S/c1-35(2,3)23-18-25(26-20-30-33-32-27(40-34(33)38-26)13-10-14-29(32)41-30)37-31(19-23)39-28-17-22(21-11-8-7-9-12-21)15-16-24(28)36(4,5)6/h7-20H,1-6H3
InChIKeyFZRHGQDCWZEYBX-UHFFFAOYSA-N
MW556.73 g/mol
LogP10.75
Rot. Bonds4

About 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

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 (PubChem CID 162777430) has the molecular formula C36H32N2O2S and a molecular weight of 556.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID162777430
Molecular FormulaC36H32N2O2S
Molecular Weight556.73 g/mol
Exact Mass556.22
IUPAC Name3-[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
SMILESCC(C)(C)c1cc(Oc2cc(-c3ccccc3)ccc2C(C)(C)C)nc(-c2cc3sc4cccc5oc(n2)c3c54)c1
InChIInChI=1S/C36H32N2O2S/c1-35(2,3)23-18-25(26-20-30-33-32-27(40-34(33)38-26)13-10-14-29(32)41-30)37-31(19-23)39-28-17-22(21-11-8-7-9-12-21)15-16-24(28)36(4,5)6/h7-20H,1-6H3
InChIKeyFZRHGQDCWZEYBX-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-[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 with MolForge

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Related Compounds

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
CID 162777282
CID 162777282
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
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
1-tert-butyl-9-(3-phenylphenyl)dibenzothiophene
CID 164821864
1-tert-butyldibenzofuran;1-tert-butyldibenzothiophene;2-tert-butylnaphthalene;bis(1-tert-butyl-2-phenylbenzene);tris(1-tert-butyl-3-phenylbenzene);bis(1-tert-butyl-4-phenylbenzene)
CID 165040685
1-[3-(3-tert-butyl-5-phenylphenyl)phenyl]dibenzothiophene
CID 170133675
3-tert-butyl-7-phenyldibenzothiophene
CID 138708120
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
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(10,10-dimethylindeno[1,2-b][1]benzofuran-2-yl)phenyl]-4-phenylaniline
CID 156549321
2-dibenzofuran-2-yl-6-(8-phenyldibenzothiophen-2-yl)pyridine
CID 170670772
1-tert-butyl-9-(3,5-ditert-butylphenyl)dibenzothiophene;1-(2-tert-butylphenyl)dibenzofuran;4-(2-tert-butylphenyl)dibenzofuran;1-(2-tert-butyl-3-phenylphenyl)dibenzofuran;4-(2-tert-butyl-3-phenylphenyl)dibenzofuran
CID 165087419

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(Oc2cc(-c3ccccc3)ccc2C(C)(C)C)nc(-c2cc3sc4cccc5oc(n2)c3c54)c1.
What is the InChIKey of 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?
The InChIKey is FZRHGQDCWZEYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O2S/c1-35(2,3)23-18-25(26-20-30-33-32-27(40-34(33)38-26)13-10-14-29(32)41-30)37-31(19-23)39-28-17-22(21-11-8-7-9-12-21)15-16-24(28)36(4,5)6/h7-20H,1-6H3.
What are the key properties of 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?
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 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-[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 is sourced from PubChem (CID 162777430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).