heptakis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);ethane-1,1-diol;2H-quinolin-1-id-8-ol;ytterbium

C74H126N8O10Yb3-8 — CID 5259770

IUPACheptakis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);ethane-1,1-diol;2H-quinolin-1-id-8-ol;ytterbium
SMILESCC(O)O.OC1CCCC2CCC[N-]C12.OC1CCCC2CCC[N-]C12.OC1CCCC2CCC[N-]C12.OC1CCCC2CCC[N-]C12.OC1CCCC2CCC[N-]C12.OC1CCCC2CCC[N-]C12.OC1CCCC2CCC[N-]C12.Oc1cccc2c1[N-]CC=C2.[Yb].[Yb].[Yb]
InChIInChI=1S/7C9H16NO.C9H8NO.C2H6O2.3Yb/c8*11-8-5-1-3-7-4-2-6-10-9(7)8;1-2(3)4;;;/h7*7-9,11H,1-6H2;1-5,11H,6H2;2-4H,1H3;;;/q8*-1;;;;
InChIKeyCPXLETDREOZGAP-UHFFFAOYSA-N
MW1806.99 g/mol
LogP13.53
Rot. Bonds

About heptakis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);ethane-1,1-diol;2H-quinolin-1-id-8-ol;ytterbium

heptakis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);ethane-1,1-diol;2H-quinolin-1-id-8-ol;ytterbium (PubChem CID 5259770) has the molecular formula C74H126N8O10Yb3-8 and a molecular weight of 1806.99 g/mol. Its IUPAC name is heptakis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);ethane-1,1-diol;2H-quinolin-1-id-8-ol;ytterbium.

Molecular Properties

Compound Nameheptakis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);ethane-1,1-diol;2H-quinolin-1-id-8-ol;ytterbium
PubChem CID5259770
Molecular FormulaC74H126N8O10Yb3-8
Molecular Weight1806.99 g/mol
Exact Mass1808.78
IUPAC Nameheptakis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);ethane-1,1-diol;2H-quinolin-1-id-8-ol;ytterbium
SMILESCC(O)O.OC1CCCC2CCC[N-]C12.OC1CCCC2CCC[N-]C12.OC1CCCC2CCC[N-]C12.OC1CCCC2CCC[N-]C12.OC1CCCC2CCC[N-]C12.OC1CCCC2CCC[N-]C12.OC1CCCC2CCC[N-]C12.Oc1cccc2c1[N-]CC=C2.[Yb].[Yb].[Yb]
InChIInChI=1S/7C9H16NO.C9H8NO.C2H6O2.3Yb/c8*11-8-5-1-3-7-4-2-6-10-9(7)8;1-2(3)4;;;/h7*7-9,11H,1-6H2;1-5,11H,6H2;2-4H,1H3;;;/q8*-1;;;;
InChIKeyCPXLETDREOZGAP-UHFFFAOYSA-N
XLogP13.53
TPSA315.10 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001806.99
LogP ≤ 513.53
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptakis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);ethane-1,1-diol;2H-quinolin-1-id-8-ol;ytterbium?
The IUPAC name of heptakis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);ethane-1,1-diol;2H-quinolin-1-id-8-ol;ytterbium (CID 5259770) is heptakis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);ethane-1,1-diol;2H-quinolin-1-id-8-ol;ytterbium.
What is the SMILES notation for heptakis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);ethane-1,1-diol;2H-quinolin-1-id-8-ol;ytterbium?
The canonical SMILES for heptakis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);ethane-1,1-diol;2H-quinolin-1-id-8-ol;ytterbium is CC(O)O.OC1CCCC2CCC[N-]C12.OC1CCCC2CCC[N-]C12.OC1CCCC2CCC[N-]C12.OC1CCCC2CCC[N-]C12.OC1CCCC2CCC[N-]C12.OC1CCCC2CCC[N-]C12.OC1CCCC2CCC[N-]C12.Oc1cccc2c1[N-]CC=C2.[Yb].[Yb].[Yb].
What is the InChIKey of heptakis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);ethane-1,1-diol;2H-quinolin-1-id-8-ol;ytterbium?
The InChIKey is CPXLETDREOZGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/7C9H16NO.C9H8NO.C2H6O2.3Yb/c8*11-8-5-1-3-7-4-2-6-10-9(7)8;1-2(3)4;;;/h7*7-9,11H,1-6H2;1-5,11H,6H2;2-4H,1H3;;;/q8*-1;;;;.
What are the key properties of heptakis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);ethane-1,1-diol;2H-quinolin-1-id-8-ol;ytterbium?
heptakis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);ethane-1,1-diol;2H-quinolin-1-id-8-ol;ytterbium has a molecular weight of 1806.99 g/mol, XLogP of 13.53, 0 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);ethane-1,1-diol;2H-quinolin-1-id-8-ol;ytterbium is sourced from PubChem (CID 5259770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).