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

C36H32N2O3 — CID 162777110

IUPAC3-[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
SMILESCC(C)(C)c1cc(Oc2cc(-c3ccccn3)ccc2C(C)(C)C)cc(-c2cc3oc4cccc5oc(n2)c3c45)c1
InChIInChI=1S/C36H32N2O3/c1-35(2,3)23-16-22(27-20-31-33-32-28(40-31)11-9-12-29(32)41-34(33)38-27)17-24(19-23)39-30-18-21(26-10-7-8-15-37-26)13-14-25(30)36(4,5)6/h7-20H,1-6H3
InChIKeyXZONTZVTKPLUQN-UHFFFAOYSA-N
MW540.66 g/mol
LogP10.28
Rot. Bonds4

About 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

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 (PubChem CID 162777110) has the molecular formula C36H32N2O3 and a molecular weight of 540.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID162777110
Molecular FormulaC36H32N2O3
Molecular Weight540.66 g/mol
Exact Mass540.24
IUPAC Name3-[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
SMILESCC(C)(C)c1cc(Oc2cc(-c3ccccn3)ccc2C(C)(C)C)cc(-c2cc3oc4cccc5oc(n2)c3c45)c1
InChIInChI=1S/C36H32N2O3/c1-35(2,3)23-16-22(27-20-31-33-32-28(40-31)11-9-12-29(32)41-34(33)38-27)17-24(19-23)39-30-18-21(26-10-7-8-15-37-26)13-14-25(30)36(4,5)6/h7-20H,1-6H3
InChIKeyXZONTZVTKPLUQN-UHFFFAOYSA-N
XLogP10.28
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
2-[3-(2-methyl-5-pyridin-2-ylphenoxy)phenyl]pyridine
CID 142562312
3-[4-tert-butyl-6-(2-tert-butyl-5-phenylbenzene-6-id-1-yl)oxy-2-pyridinyl]-6,14-dioxa-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaene;platinum(2+)
CID 162777178
4-(3,5-ditert-butylphenyl)-2-naphthalen-2-yl-6-pyridin-2-ylpyridine
CID 132607748
3-[3-tert-butyl-5-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]isoquinoline
CID 153428756
2-[3-(3-methyl-5-pyridin-2-ylphenoxy)phenyl]pyridine
CID 142562263
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
2-chloro-3-(4-pyridin-2-ylphenyl)-[1]benzofuro[2,3-b]pyrazine
CID 137424596
3'-[6-(3-tert-butyl-5-phenylphenoxy)-2-pyridinyl]spiro[1,3-dihydroindene-2,13'-8-oxa-4,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene]
CID 164727548
2,4-bis(3-pyridin-2-ylphenyl)-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 122426506

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(Oc2cc(-c3ccccn3)ccc2C(C)(C)C)cc(-c2cc3oc4cccc5oc(n2)c3c45)c1.
What is the InChIKey of 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?
The InChIKey is XZONTZVTKPLUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O3/c1-35(2,3)23-16-22(27-20-31-33-32-28(40-31)11-9-12-29(32)41-34(33)38-27)17-24(19-23)39-30-18-21(26-10-7-8-15-37-26)13-14-25(30)36(4,5)6/h7-20H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 540.66 g/mol, XLogP of 10.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162777110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).