3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine

C45H32O3 — CID 121441859

IUPAC3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
SMILESCC1(C)Oc2cc(-c3cccc4oc5ccccc5c34)ccc2-c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc2O1
InChIInChI=1S/C45H32O3/c1-45(2)47-41-23-21-31(35-25-33(29-12-5-3-6-13-29)24-34(26-35)30-14-7-4-8-15-30)27-39(41)37-22-20-32(28-43(37)48-45)36-17-11-19-42-44(36)38-16-9-10-18-40(38)46-42/h3-28H,1-2H3
InChIKeyBEPFWNPXUOMEKY-UHFFFAOYSA-N
MW620.75 g/mol
LogP12.43
Rot. Bonds4

About 3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine

3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine (PubChem CID 121441859) has the molecular formula C45H32O3 and a molecular weight of 620.75 g/mol. Its IUPAC name is 3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine.

Molecular Properties

Compound Name3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
PubChem CID121441859
Molecular FormulaC45H32O3
Molecular Weight620.75 g/mol
Exact Mass620.24
IUPAC Name3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
SMILESCC1(C)Oc2cc(-c3cccc4oc5ccccc5c34)ccc2-c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc2O1
InChIInChI=1S/C45H32O3/c1-45(2)47-41-23-21-31(35-25-33(29-12-5-3-6-13-29)24-34(26-35)30-14-7-4-8-15-30)27-39(41)37-22-20-32(28-43(37)48-45)36-17-11-19-42-44(36)38-16-9-10-18-40(38)46-42/h3-28H,1-2H3
InChIKeyBEPFWNPXUOMEKY-UHFFFAOYSA-N
XLogP12.43
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-dibenzofuran-3-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441856
4-(3-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-2,6-diphenylpyridine
CID 121441844
1-[3,5-bis(3-phenylphenyl)phenyl]dibenzofuran
CID 154618828
3-[3-(3-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine
CID 121441841
3-dibenzofuran-1-yl-6,6-dimethyl-10-(7-methyl-6,7-dihydrodibenzofuran-2-yl)benzo[d][1,3]benzodioxepine
CID 163576342
3-[3-(3-dibenzofuran-2-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine
CID 121441866
2,10-di(dibenzofuran-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441915
10-dibenzofuran-2-yl-2-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441902
1-[3-[3-[3-(3-dibenzofuran-1-ylphenyl)phenyl]phenyl]phenyl]dibenzofuran
CID 90265769
3-[3-(3-dibenzofuran-1-ylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine;3-dibenzofuran-1-yl-10-dibenzofuran-2-ylbenzo[d][1,3]benzodioxepine;3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)benzo[d][1,3]benzodioxepine;3,10-di(dibenzofuran-1-yl)benzo[d][1,3]benzodioxepine
CID 161054190

Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine?
The IUPAC name of 3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine (CID 121441859) is 3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine.
What is the SMILES notation for 3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine?
The canonical SMILES for 3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine is CC1(C)Oc2cc(-c3cccc4oc5ccccc5c34)ccc2-c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc2O1.
What is the InChIKey of 3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine?
The InChIKey is BEPFWNPXUOMEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32O3/c1-45(2)47-41-23-21-31(35-25-33(29-12-5-3-6-13-29)24-34(26-35)30-14-7-4-8-15-30)27-39(41)37-22-20-32(28-43(37)48-45)36-17-11-19-42-44(36)38-16-9-10-18-40(38)46-42/h3-28H,1-2H3.
What are the key properties of 3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine?
3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine has a molecular weight of 620.75 g/mol, XLogP of 12.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine is sourced from PubChem (CID 121441859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).