3-dibenzofuran-3-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine

C39H26O4 — CID 121441856

IUPAC3-dibenzofuran-3-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine
SMILESCC1(C)Oc2cc(-c3ccc4c(c3)oc3ccccc34)ccc2-c2cc(-c3cccc4c3oc3ccccc34)ccc2O1
InChIInChI=1S/C39H26O4/c1-39(2)42-35-19-16-25(26-10-7-11-31-28-9-4-6-13-34(28)41-38(26)31)20-32(35)30-18-15-24(22-37(30)43-39)23-14-17-29-27-8-3-5-12-33(27)40-36(29)21-23/h3-22H,1-2H3
InChIKeyANRZCCZLZXSXPE-UHFFFAOYSA-N
MW558.63 g/mol
LogP10.99
Rot. Bonds2

About 3-dibenzofuran-3-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine

3-dibenzofuran-3-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine (PubChem CID 121441856) has the molecular formula C39H26O4 and a molecular weight of 558.63 g/mol. Its IUPAC name is 3-dibenzofuran-3-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine.

Molecular Properties

Compound Name3-dibenzofuran-3-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine
PubChem CID121441856
Molecular FormulaC39H26O4
Molecular Weight558.63 g/mol
Exact Mass558.18
IUPAC Name3-dibenzofuran-3-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine
SMILESCC1(C)Oc2cc(-c3ccc4c(c3)oc3ccccc34)ccc2-c2cc(-c3cccc4c3oc3ccccc34)ccc2O1
InChIInChI=1S/C39H26O4/c1-39(2)42-35-19-16-25(26-10-7-11-31-28-9-4-6-13-34(28)41-38(26)31)20-32(35)30-18-15-24(22-37(30)43-39)23-14-17-29-27-8-3-5-12-33(27)40-36(29)21-23/h3-22H,1-2H3
InChIKeyANRZCCZLZXSXPE-UHFFFAOYSA-N
XLogP10.99
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-dibenzofuran-3-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine with MolForge

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Related Compounds

10-dibenzofuran-2-yl-2-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441902
3-[3-(3-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine
CID 121441841
3-dibenzofuran-2-yl-10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine;3-dibenzofuran-2-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine;9-(3-dibenzofuran-2-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-3-isocyanocarbazole;3,10-di(dibenzofuran-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 160753548
3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441859
4-(3-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-2,6-diphenylpyridine
CID 121441844
2,10-di(dibenzofuran-1-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441918
10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441869
2,10-di(dibenzofuran-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441915
7,19-di(dibenzofuran-4-yl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 149458315
10-(4-dibenzofuran-4-ylphenyl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 122629685
3-[3-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-5-pyridin-3-ylphenyl]pyridine
CID 121441909
10-dibenzofuran-2-yl-2-dibenzofuran-4-ylbenzo[d][1,3]benzodioxepine
CID 121441802

Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-3-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine?
The IUPAC name of 3-dibenzofuran-3-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine (CID 121441856) is 3-dibenzofuran-3-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine.
What is the SMILES notation for 3-dibenzofuran-3-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine?
The canonical SMILES for 3-dibenzofuran-3-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine is CC1(C)Oc2cc(-c3ccc4c(c3)oc3ccccc34)ccc2-c2cc(-c3cccc4c3oc3ccccc34)ccc2O1.
What is the InChIKey of 3-dibenzofuran-3-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine?
The InChIKey is ANRZCCZLZXSXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26O4/c1-39(2)42-35-19-16-25(26-10-7-11-31-28-9-4-6-13-34(28)41-38(26)31)20-32(35)30-18-15-24(22-37(30)43-39)23-14-17-29-27-8-3-5-12-33(27)40-36(29)21-23/h3-22H,1-2H3.
What are the key properties of 3-dibenzofuran-3-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine?
3-dibenzofuran-3-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine has a molecular weight of 558.63 g/mol, XLogP of 10.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzofuran-3-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine is sourced from PubChem (CID 121441856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).