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

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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Related Compounds

4-tert-butyl-2-[4-[3-(5-tert-butyl-2-pyridinyl)phenoxy]-6,14-dioxatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-2-yl]pyridine
CID 162777491
4-tert-butyl-2-[4-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-6,14-dioxatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-2-yl]pyridine
CID 162777204
CID 162777242
CID 162777242
3-[3-tert-butyl-5-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]isoquinoline
CID 153428756
8-(4-tert-butyl-2-pyridinyl)-6-[3-(4-tert-butyl-2-pyridinyl)phenoxy]quinoline
CID 153428997
4-tert-butyl-2-(8-tert-butyldibenzofuran-4-yl)pyridine
CID 167425322
11-(3-pyridin-2-ylphenoxy)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene
CID 158397199
8-(4-tert-butyl-2-pyridinyl)-4-phenyl-[1]benzofuro[2,3-c]pyridine
CID 155611309
13-[3-(4-tert-butyl-2-pyridinyl)phenoxy]-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene
CID 162487063
2-[4-[2-[3-[2-[6-[5-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-dibenzofuran-1-ylphenyl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-5-[2-[4-(4-tert-butyl-2-pyridinyl)-2-dibenzofuran-1-ylphenyl]phenyl]phenyl]phenyl]-3-dibenzofuran-1-ylphenyl]-4-tert-butylpyridine
CID 153448961
3-(4-tert-butyl-2-pyridinyl)-1-[3-[5-(2,6-dimethylphenyl)-2-pyridinyl]phenoxy]indolo[2,1-a]isoquinoline
CID 176766986
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

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).