4-(3-bromo-7-tert-butyldibenzofuran-4-yl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

C27H22BrNO2 — CID 170412906

IUPAC4-(3-bromo-7-tert-butyldibenzofuran-4-yl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESCC(C)(C)c1ccc2c(c1)oc1c(N3COc4cccc5cccc3c45)c(Br)ccc12
InChIInChI=1S/C27H22BrNO2/c1-27(2,3)17-10-11-18-19-12-13-20(28)25(26(19)31-23(18)14-17)29-15-30-22-9-5-7-16-6-4-8-21(29)24(16)22/h4-14H,15H2,1-3H3
InChIKeySTISVJAATKKEKB-UHFFFAOYSA-N
MW472.38 g/mol
LogP8.29
Rot. Bonds1

About 4-(3-bromo-7-tert-butyldibenzofuran-4-yl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

4-(3-bromo-7-tert-butyldibenzofuran-4-yl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (PubChem CID 170412906) has the molecular formula C27H22BrNO2 and a molecular weight of 472.38 g/mol. Its IUPAC name is 4-(3-bromo-7-tert-butyldibenzofuran-4-yl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.

Molecular Properties

Compound Name4-(3-bromo-7-tert-butyldibenzofuran-4-yl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
PubChem CID170412906
Molecular FormulaC27H22BrNO2
Molecular Weight472.38 g/mol
Exact Mass471.08
IUPAC Name4-(3-bromo-7-tert-butyldibenzofuran-4-yl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESCC(C)(C)c1ccc2c(c1)oc1c(N3COc4cccc5cccc3c45)c(Br)ccc12
InChIInChI=1S/C27H22BrNO2/c1-27(2,3)17-10-11-18-19-12-13-20(28)25(26(19)31-23(18)14-17)29-15-30-22-9-5-7-16-6-4-8-21(29)24(16)22/h4-14H,15H2,1-3H3
InChIKeySTISVJAATKKEKB-UHFFFAOYSA-N
XLogP8.29
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(3-bromo-7-tert-butyldibenzofuran-4-yl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-7-tert-butyldibenzofuran-4-yl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The IUPAC name of 4-(3-bromo-7-tert-butyldibenzofuran-4-yl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (CID 170412906) is 4-(3-bromo-7-tert-butyldibenzofuran-4-yl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.
What is the SMILES notation for 4-(3-bromo-7-tert-butyldibenzofuran-4-yl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The canonical SMILES for 4-(3-bromo-7-tert-butyldibenzofuran-4-yl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is CC(C)(C)c1ccc2c(c1)oc1c(N3COc4cccc5cccc3c45)c(Br)ccc12.
What is the InChIKey of 4-(3-bromo-7-tert-butyldibenzofuran-4-yl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The InChIKey is STISVJAATKKEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrNO2/c1-27(2,3)17-10-11-18-19-12-13-20(28)25(26(19)31-23(18)14-17)29-15-30-22-9-5-7-16-6-4-8-21(29)24(16)22/h4-14H,15H2,1-3H3.
What are the key properties of 4-(3-bromo-7-tert-butyldibenzofuran-4-yl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
4-(3-bromo-7-tert-butyldibenzofuran-4-yl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene has a molecular weight of 472.38 g/mol, XLogP of 8.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-7-tert-butyldibenzofuran-4-yl)-2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is sourced from PubChem (CID 170412906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).