ethane;tris(ethane-1,1-diol);tris(1,2,3-trimethylindole)

C45H75N3O6 — CID 160660144

IUPACethane;tris(ethane-1,1-diol);tris(1,2,3-trimethylindole)
SMILESCC.CC.CC.CC(O)O.CC(O)O.CC(O)O.Cc1c(C)n(C)c2ccccc12.Cc1c(C)n(C)c2ccccc12.Cc1c(C)n(C)c2ccccc12
InChIInChI=1S/3C11H13N.3C2H6O2.3C2H6/c3*1-8-9(2)12(3)11-7-5-4-6-10(8)11;3*1-2(3)4;3*1-2/h3*4-7H,1-3H3;3*2-4H,1H3;3*1-2H3
InChIKeyRLOHZFZDIMYVIP-UHFFFAOYSA-N
MW754.11 g/mol
LogP9.42
Rot. Bonds

About ethane;tris(ethane-1,1-diol);tris(1,2,3-trimethylindole)

ethane;tris(ethane-1,1-diol);tris(1,2,3-trimethylindole) (PubChem CID 160660144) has the molecular formula C45H75N3O6 and a molecular weight of 754.11 g/mol. Its IUPAC name is ethane;tris(ethane-1,1-diol);tris(1,2,3-trimethylindole).

Molecular Properties

Compound Nameethane;tris(ethane-1,1-diol);tris(1,2,3-trimethylindole)
PubChem CID160660144
Molecular FormulaC45H75N3O6
Molecular Weight754.11 g/mol
Exact Mass753.57
IUPAC Nameethane;tris(ethane-1,1-diol);tris(1,2,3-trimethylindole)
SMILESCC.CC.CC.CC(O)O.CC(O)O.CC(O)O.Cc1c(C)n(C)c2ccccc12.Cc1c(C)n(C)c2ccccc12.Cc1c(C)n(C)c2ccccc12
InChIInChI=1S/3C11H13N.3C2H6O2.3C2H6/c3*1-8-9(2)12(3)11-7-5-4-6-10(8)11;3*1-2(3)4;3*1-2/h3*4-7H,1-3H3;3*2-4H,1H3;3*1-2H3
InChIKeyRLOHZFZDIMYVIP-UHFFFAOYSA-N
XLogP9.42
TPSA136.17 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.11
LogP ≤ 59.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethane;1,2,3-trimethylindole
CID 91590745
3-iodo-1,2-dimethylindole
CID 19093282
1-(1,2,3-trimethylindol-6-yl)ethanol
CID 117291889
2-(1,3-dimethylindol-2-yl)-1,3-dimethylindole
CID 12742686
ethane;bis(9-methylcarbazole)
CID 159710949
2-(1,2-dimethylindol-3-yl)propanamide
CID 20667705
(1R)-2-amino-1-(1,2-dimethylindol-3-yl)ethanol
CID 95438701
ethane;3-hydroxy-1,2-dimethylquinolin-4-one
CID 91289410
ethane;9-methylcarbazole;triphenylene
CID 142356751
1-(1,3-dimethylindol-2-yl)-N-methylethanamine
CID 83859797
1,3-dimethyl-N-propan-2-ylindole-2-carboxamide
CID 113204328
1-iodo-2,3-dimethylindole
CID 146323818

Frequently Asked Questions

What is the IUPAC name of ethane;tris(ethane-1,1-diol);tris(1,2,3-trimethylindole)?
The IUPAC name of ethane;tris(ethane-1,1-diol);tris(1,2,3-trimethylindole) (CID 160660144) is ethane;tris(ethane-1,1-diol);tris(1,2,3-trimethylindole).
What is the SMILES notation for ethane;tris(ethane-1,1-diol);tris(1,2,3-trimethylindole)?
The canonical SMILES for ethane;tris(ethane-1,1-diol);tris(1,2,3-trimethylindole) is CC.CC.CC.CC(O)O.CC(O)O.CC(O)O.Cc1c(C)n(C)c2ccccc12.Cc1c(C)n(C)c2ccccc12.Cc1c(C)n(C)c2ccccc12.
What is the InChIKey of ethane;tris(ethane-1,1-diol);tris(1,2,3-trimethylindole)?
The InChIKey is RLOHZFZDIMYVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H13N.3C2H6O2.3C2H6/c3*1-8-9(2)12(3)11-7-5-4-6-10(8)11;3*1-2(3)4;3*1-2/h3*4-7H,1-3H3;3*2-4H,1H3;3*1-2H3.
What are the key properties of ethane;tris(ethane-1,1-diol);tris(1,2,3-trimethylindole)?
ethane;tris(ethane-1,1-diol);tris(1,2,3-trimethylindole) has a molecular weight of 754.11 g/mol, XLogP of 9.42, 0 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;tris(ethane-1,1-diol);tris(1,2,3-trimethylindole) is sourced from PubChem (CID 160660144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).