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

C36H32N2O2S — CID 162777428

IUPAC3-[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
SMILESCC(C)(C)c1cc(Oc2cc(-c3ccccc3)ccc2C(C)(C)C)nc(-c2cc3oc4cccc5sc(n2)c3c45)c1
InChIInChI=1S/C36H32N2O2S/c1-35(2,3)23-18-25(26-20-29-33-32-27(39-29)13-10-14-30(32)41-34(33)38-26)37-31(19-23)40-28-17-22(21-11-8-7-9-12-21)15-16-24(28)36(4,5)6/h7-20H,1-6H3
InChIKeyBDYBBCLGMCNXHH-UHFFFAOYSA-N
MW556.73 g/mol
LogP10.75
Rot. Bonds4

About 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

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 (PubChem CID 162777428) 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]-6-oxa-14-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaene.

Molecular Properties

Compound Name3-[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
PubChem CID162777428
Molecular FormulaC36H32N2O2S
Molecular Weight556.73 g/mol
Exact Mass556.22
IUPAC Name3-[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
SMILESCC(C)(C)c1cc(Oc2cc(-c3ccccc3)ccc2C(C)(C)C)nc(-c2cc3oc4cccc5sc(n2)c3c45)c1
InChIInChI=1S/C36H32N2O2S/c1-35(2,3)23-18-25(26-20-29-33-32-27(39-29)13-10-14-30(32)41-34(33)38-26)37-31(19-23)40-28-17-22(21-11-8-7-9-12-21)15-16-24(28)36(4,5)6/h7-20H,1-6H3
InChIKeyBDYBBCLGMCNXHH-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]-6-oxa-14-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[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-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-tert-butyl-7-(4-tert-butyldibenzothiophen-2-yl)dibenzofuran
CID 138700384
2-[1-[3-(2-tert-butyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-2-methylpropan-2-yl]-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine
CID 166768200
4-[4-(3-dibenzofuran-3-yl-5-phenylphenyl)phenyl]-2-dibenzothiophen-2-yl-6-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)pyrimidine
CID 170131684
2-(4-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-3-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 168850276
2-dibenzothiophen-2-yl-4-phenyl-6-(7-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 171597044
2-dibenzothiophen-3-yl-4-(7-phenyldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 155380197

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(Oc2cc(-c3ccccc3)ccc2C(C)(C)C)nc(-c2cc3oc4cccc5sc(n2)c3c45)c1.
What is the InChIKey of 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?
The InChIKey is BDYBBCLGMCNXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O2S/c1-35(2,3)23-18-25(26-20-29-33-32-27(39-29)13-10-14-30(32)41-34(33)38-26)37-31(19-23)40-28-17-22(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]-6-oxa-14-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaene?
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 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]-6-oxa-14-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaene is sourced from PubChem (CID 162777428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).