2,10-di(dibenzofuran-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine

C39H26O4 — CID 121441915

IUPAC2,10-di(dibenzofuran-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
SMILESCC1(C)Oc2ccc(-c3ccc4oc5ccccc5c4c3)cc2-c2cc(-c3ccc4oc5ccccc5c4c3)ccc2O1
InChIInChI=1S/C39H26O4/c1-39(2)42-37-17-13-25(23-11-15-35-29(19-23)27-7-3-5-9-33(27)40-35)21-31(37)32-22-26(14-18-38(32)43-39)24-12-16-36-30(20-24)28-8-4-6-10-34(28)41-36/h3-22H,1-2H3
InChIKeyKPYKQJCQELVTHS-UHFFFAOYSA-N
MW558.63 g/mol
LogP10.99
Rot. Bonds2

About 2,10-di(dibenzofuran-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine

2,10-di(dibenzofuran-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine (PubChem CID 121441915) has the molecular formula C39H26O4 and a molecular weight of 558.63 g/mol. Its IUPAC name is 2,10-di(dibenzofuran-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine.

Molecular Properties

Compound Name2,10-di(dibenzofuran-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
PubChem CID121441915
Molecular FormulaC39H26O4
Molecular Weight558.63 g/mol
Exact Mass558.18
IUPAC Name2,10-di(dibenzofuran-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
SMILESCC1(C)Oc2ccc(-c3ccc4oc5ccccc5c4c3)cc2-c2cc(-c3ccc4oc5ccccc5c4c3)ccc2O1
InChIInChI=1S/C39H26O4/c1-39(2)42-37-17-13-25(23-11-15-35-29(19-23)27-7-3-5-9-33(27)40-35)21-31(37)32-22-26(14-18-38(32)43-39)24-12-16-36-30(20-24)28-8-4-6-10-34(28)41-36/h3-22H,1-2H3
InChIKeyKPYKQJCQELVTHS-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 2,10-di(dibenzofuran-2-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
10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441869
2,10-di(dibenzofuran-1-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441918
3-[3-(3-dibenzofuran-2-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine
CID 121441866
2-(6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 90249410
3-[3-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-5-pyridin-3-ylphenyl]pyridine
CID 121441909
3-dibenzofuran-3-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441856
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-(9,9-dimethylfluoren-2-yl)dibenzofuran
CID 122548566
2-(16-dibenzofuran-2-yl-5-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14(19),15,17,21,23,25,27,29,31,33,35-octadecaenyl)dibenzofuran
CID 134428938
3-dibenzofuran-1-yl-6,6-dimethyl-10-(7-methyl-6,7-dihydrodibenzofuran-2-yl)benzo[d][1,3]benzodioxepine
CID 163576342

Frequently Asked Questions

What is the IUPAC name of 2,10-di(dibenzofuran-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine?
The IUPAC name of 2,10-di(dibenzofuran-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine (CID 121441915) is 2,10-di(dibenzofuran-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine.
What is the SMILES notation for 2,10-di(dibenzofuran-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine?
The canonical SMILES for 2,10-di(dibenzofuran-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine is CC1(C)Oc2ccc(-c3ccc4oc5ccccc5c4c3)cc2-c2cc(-c3ccc4oc5ccccc5c4c3)ccc2O1.
What is the InChIKey of 2,10-di(dibenzofuran-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine?
The InChIKey is KPYKQJCQELVTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26O4/c1-39(2)42-37-17-13-25(23-11-15-35-29(19-23)27-7-3-5-9-33(27)40-35)21-31(37)32-22-26(14-18-38(32)43-39)24-12-16-36-30(20-24)28-8-4-6-10-34(28)41-36/h3-22H,1-2H3.
What are the key properties of 2,10-di(dibenzofuran-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine?
2,10-di(dibenzofuran-2-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 2,10-di(dibenzofuran-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine is sourced from PubChem (CID 121441915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).