3-dibenzofuran-1-yl-6,6-dimethyl-10-(7-methyl-6,7-dihydrodibenzofuran-2-yl)benzo[d][1,3]benzodioxepine

C40H30O4 — CID 163576342

IUPAC3-dibenzofuran-1-yl-6,6-dimethyl-10-(7-methyl-6,7-dihydrodibenzofuran-2-yl)benzo[d][1,3]benzodioxepine
SMILESCC1C=Cc2c(oc3ccc(-c4ccc5c(c4)-c4ccc(-c6cccc7oc8ccccc8c67)cc4OC(C)(C)O5)cc23)C1
InChIInChI=1S/C40H30O4/c1-23-11-15-28-31-20-24(13-17-34(31)42-37(28)19-23)25-14-18-35-32(21-25)29-16-12-26(22-38(29)44-40(2,3)43-35)27-8-6-10-36-39(27)30-7-4-5-9-33(30)41-36/h4-18,20-23H,19H2,1-3H3
InChIKeyGDUAKTSYDNPOIA-UHFFFAOYSA-N
MW574.68 g/mol
LogP11.05
Rot. Bonds2

About 3-dibenzofuran-1-yl-6,6-dimethyl-10-(7-methyl-6,7-dihydrodibenzofuran-2-yl)benzo[d][1,3]benzodioxepine

3-dibenzofuran-1-yl-6,6-dimethyl-10-(7-methyl-6,7-dihydrodibenzofuran-2-yl)benzo[d][1,3]benzodioxepine (PubChem CID 163576342) has the molecular formula C40H30O4 and a molecular weight of 574.68 g/mol. Its IUPAC name is 3-dibenzofuran-1-yl-6,6-dimethyl-10-(7-methyl-6,7-dihydrodibenzofuran-2-yl)benzo[d][1,3]benzodioxepine.

Molecular Properties

Compound Name3-dibenzofuran-1-yl-6,6-dimethyl-10-(7-methyl-6,7-dihydrodibenzofuran-2-yl)benzo[d][1,3]benzodioxepine
PubChem CID163576342
Molecular FormulaC40H30O4
Molecular Weight574.68 g/mol
Exact Mass574.21
IUPAC Name3-dibenzofuran-1-yl-6,6-dimethyl-10-(7-methyl-6,7-dihydrodibenzofuran-2-yl)benzo[d][1,3]benzodioxepine
SMILESCC1C=Cc2c(oc3ccc(-c4ccc5c(c4)-c4ccc(-c6cccc7oc8ccccc8c67)cc4OC(C)(C)O5)cc23)C1
InChIInChI=1S/C40H30O4/c1-23-11-15-28-31-20-24(13-17-34(31)42-37(28)19-23)25-14-18-35-32(21-25)29-16-12-26(22-38(29)44-40(2,3)43-35)27-8-6-10-36-39(27)30-7-4-5-9-33(30)41-36/h4-18,20-23H,19H2,1-3H3
InChIKeyGDUAKTSYDNPOIA-UHFFFAOYSA-N
XLogP11.05
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441859
2,10-di(dibenzofuran-1-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441918
2,10-di(dibenzofuran-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441915
10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441869
3-dibenzofuran-3-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441856
10-dibenzofuran-2-yl-2-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441902
9-methyl-3-(7-methyl-6,7-dihydrodibenzofuran-1-yl)carbazole
CID 142540849
3-[3-(3-dibenzofuran-2-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine
CID 121441866
4-(3-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-2,6-diphenylpyridine
CID 121441844
3-[3-(3-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine
CID 121441841
2-(6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 90249410
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-6,6-dimethyl-10-(7-methyl-6,7-dihydrodibenzofuran-2-yl)benzo[d][1,3]benzodioxepine?
The IUPAC name of 3-dibenzofuran-1-yl-6,6-dimethyl-10-(7-methyl-6,7-dihydrodibenzofuran-2-yl)benzo[d][1,3]benzodioxepine (CID 163576342) is 3-dibenzofuran-1-yl-6,6-dimethyl-10-(7-methyl-6,7-dihydrodibenzofuran-2-yl)benzo[d][1,3]benzodioxepine.
What is the SMILES notation for 3-dibenzofuran-1-yl-6,6-dimethyl-10-(7-methyl-6,7-dihydrodibenzofuran-2-yl)benzo[d][1,3]benzodioxepine?
The canonical SMILES for 3-dibenzofuran-1-yl-6,6-dimethyl-10-(7-methyl-6,7-dihydrodibenzofuran-2-yl)benzo[d][1,3]benzodioxepine is CC1C=Cc2c(oc3ccc(-c4ccc5c(c4)-c4ccc(-c6cccc7oc8ccccc8c67)cc4OC(C)(C)O5)cc23)C1.
What is the InChIKey of 3-dibenzofuran-1-yl-6,6-dimethyl-10-(7-methyl-6,7-dihydrodibenzofuran-2-yl)benzo[d][1,3]benzodioxepine?
The InChIKey is GDUAKTSYDNPOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30O4/c1-23-11-15-28-31-20-24(13-17-34(31)42-37(28)19-23)25-14-18-35-32(21-25)29-16-12-26(22-38(29)44-40(2,3)43-35)27-8-6-10-36-39(27)30-7-4-5-9-33(30)41-36/h4-18,20-23H,19H2,1-3H3.
What are the key properties of 3-dibenzofuran-1-yl-6,6-dimethyl-10-(7-methyl-6,7-dihydrodibenzofuran-2-yl)benzo[d][1,3]benzodioxepine?
3-dibenzofuran-1-yl-6,6-dimethyl-10-(7-methyl-6,7-dihydrodibenzofuran-2-yl)benzo[d][1,3]benzodioxepine has a molecular weight of 574.68 g/mol, XLogP of 11.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzofuran-1-yl-6,6-dimethyl-10-(7-methyl-6,7-dihydrodibenzofuran-2-yl)benzo[d][1,3]benzodioxepine is sourced from PubChem (CID 163576342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).