2-(6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine

C30H26O4 — CID 90249410

IUPAC2-(6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
SMILESCC1(C)Oc2ccccc2-c2cc(-c3ccc4c(c3)-c3ccccc3OC(C)(C)O4)ccc2O1
InChIInChI=1S/C30H26O4/c1-29(2)31-25-11-7-5-9-21(25)23-17-19(13-15-27(23)33-29)20-14-16-28-24(18-20)22-10-6-8-12-26(22)32-30(3,4)34-28/h5-18H,1-4H3
InChIKeyXTVCIFFZIUZZBX-UHFFFAOYSA-N
MW450.53 g/mol
LogP7.70
Rot. Bonds1

About 2-(6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine

2-(6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine (PubChem CID 90249410) has the molecular formula C30H26O4 and a molecular weight of 450.53 g/mol. Its IUPAC name is 2-(6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine.

Molecular Properties

Compound Name2-(6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
PubChem CID90249410
Molecular FormulaC30H26O4
Molecular Weight450.53 g/mol
Exact Mass450.18
IUPAC Name2-(6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
SMILESCC1(C)Oc2ccccc2-c2cc(-c3ccc4c(c3)-c3ccccc3OC(C)(C)O4)ccc2O1
InChIInChI=1S/C30H26O4/c1-29(2)31-25-11-7-5-9-21(25)23-17-19(13-15-27(23)33-29)20-14-16-28-24(18-20)22-10-6-8-12-26(22)32-30(3,4)34-28/h5-18H,1-4H3
InChIKeyXTVCIFFZIUZZBX-UHFFFAOYSA-N
XLogP7.70
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine?
The IUPAC name of 2-(6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine (CID 90249410) is 2-(6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine.
What is the SMILES notation for 2-(6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine?
The canonical SMILES for 2-(6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine is CC1(C)Oc2ccccc2-c2cc(-c3ccc4c(c3)-c3ccccc3OC(C)(C)O4)ccc2O1.
What is the InChIKey of 2-(6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine?
The InChIKey is XTVCIFFZIUZZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O4/c1-29(2)31-25-11-7-5-9-21(25)23-17-19(13-15-27(23)33-29)20-14-16-28-24(18-20)22-10-6-8-12-26(22)32-30(3,4)34-28/h5-18H,1-4H3.
What are the key properties of 2-(6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine?
2-(6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine has a molecular weight of 450.53 g/mol, XLogP of 7.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine is sourced from PubChem (CID 90249410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).