tris(dibenzo-p-dioxin);heptakis(N,N-dimethylethanamine);ethane

C76H137N7O6 — CID 160928703

IUPACtris(dibenzo-p-dioxin);heptakis(N,N-dimethylethanamine);ethane
SMILESCC.CC.CC.CC.CC.CC.CCN(C)C.CCN(C)C.CCN(C)C.CCN(C)C.CCN(C)C.CCN(C)C.CCN(C)C.c1ccc2c(c1)Oc1ccccc1O2.c1ccc2c(c1)Oc1ccccc1O2.c1ccc2c(c1)Oc1ccccc1O2
InChIInChI=1S/3C12H8O2.7C4H11N.6C2H6/c3*1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;7*1-4-5(2)3;6*1-2/h3*1-8H;7*4H2,1-3H3;6*1-2H3
InChIKeySSYYWEAPTHFFOF-UHFFFAOYSA-N
MW1244.97 g/mol
LogP20.89
Rot. Bonds7

About tris(dibenzo-p-dioxin);heptakis(N,N-dimethylethanamine);ethane

tris(dibenzo-p-dioxin);heptakis(N,N-dimethylethanamine);ethane (PubChem CID 160928703) has the molecular formula C76H137N7O6 and a molecular weight of 1244.97 g/mol. Its IUPAC name is tris(dibenzo-p-dioxin);heptakis(N,N-dimethylethanamine);ethane.

Molecular Properties

Compound Nametris(dibenzo-p-dioxin);heptakis(N,N-dimethylethanamine);ethane
PubChem CID160928703
Molecular FormulaC76H137N7O6
Molecular Weight1244.97 g/mol
Exact Mass1244.06
IUPAC Nametris(dibenzo-p-dioxin);heptakis(N,N-dimethylethanamine);ethane
SMILESCC.CC.CC.CC.CC.CC.CCN(C)C.CCN(C)C.CCN(C)C.CCN(C)C.CCN(C)C.CCN(C)C.CCN(C)C.c1ccc2c(c1)Oc1ccccc1O2.c1ccc2c(c1)Oc1ccccc1O2.c1ccc2c(c1)Oc1ccccc1O2
InChIInChI=1S/3C12H8O2.7C4H11N.6C2H6/c3*1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;7*1-4-5(2)3;6*1-2/h3*1-8H;7*4H2,1-3H3;6*1-2H3
InChIKeySSYYWEAPTHFFOF-UHFFFAOYSA-N
XLogP20.89
TPSA78.06 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001244.97
LogP ≤ 520.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Related Compounds

7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane
CID 174614993
N,N-dimethylethanamine;toluene
CID 19833465
bicyclo[2.2.0]hexa-1,3,5-triene;N,N-dimethylethanamine
CID 19088292
N-benzyl-N-methylethanamine;N,N-dimethylethanamine;ethane
CID 159486837
N,N-dimethylethanamine;N,N-dimethylmethanamine;ethane
CID 142201174
bicyclo[3.1.0]hexa-1(6),2,4-triene;N,N-dimethylethanamine
CID 67454574
9-methyl-9H-xanthene;propane
CID 143256907
9,9-diethylxanthene
CID 22447430
N,N-dimethylethanamine;9,9'-spirobi[fluorene]
CID 165010246
N-ethyl-N-methyl-9H-xanthene-9-carboxamide
CID 134005625
N,N-dimethylethanamine;ethane;methanamine
CID 145153553
N,N-diethylethanamine;N,N-dimethylethanamine
CID 87629474

Frequently Asked Questions

What is the IUPAC name of tris(dibenzo-p-dioxin);heptakis(N,N-dimethylethanamine);ethane?
The IUPAC name of tris(dibenzo-p-dioxin);heptakis(N,N-dimethylethanamine);ethane (CID 160928703) is tris(dibenzo-p-dioxin);heptakis(N,N-dimethylethanamine);ethane.
What is the SMILES notation for tris(dibenzo-p-dioxin);heptakis(N,N-dimethylethanamine);ethane?
The canonical SMILES for tris(dibenzo-p-dioxin);heptakis(N,N-dimethylethanamine);ethane is CC.CC.CC.CC.CC.CC.CCN(C)C.CCN(C)C.CCN(C)C.CCN(C)C.CCN(C)C.CCN(C)C.CCN(C)C.c1ccc2c(c1)Oc1ccccc1O2.c1ccc2c(c1)Oc1ccccc1O2.c1ccc2c(c1)Oc1ccccc1O2.
What is the InChIKey of tris(dibenzo-p-dioxin);heptakis(N,N-dimethylethanamine);ethane?
The InChIKey is SSYYWEAPTHFFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H8O2.7C4H11N.6C2H6/c3*1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;7*1-4-5(2)3;6*1-2/h3*1-8H;7*4H2,1-3H3;6*1-2H3.
What are the key properties of tris(dibenzo-p-dioxin);heptakis(N,N-dimethylethanamine);ethane?
tris(dibenzo-p-dioxin);heptakis(N,N-dimethylethanamine);ethane has a molecular weight of 1244.97 g/mol, XLogP of 20.89, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dibenzo-p-dioxin);heptakis(N,N-dimethylethanamine);ethane is sourced from PubChem (CID 160928703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).