1,2-di(ethoxy)ethane;8,9-di(ethoxy)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole];bis(yttrium)

C32H38N2O5Y2-4 — CID 134842896

IUPAC1,2-di(ethoxy)ethane;8,9-di(ethoxy)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole];bis(yttrium)
SMILES[CH2-]COCCOC[CH2-].[CH2-]COc1cc2ccc3c(c2cc1OC[CH2-])N=CC1(O3)N(C)c2ccccc2C1(C)C.[Y].[Y]
InChIInChI=1S/C26H26N2O3.C6H12O2.2Y/c1-6-29-22-14-17-12-13-21-24(18(17)15-23(22)30-7-2)27-16-26(31-21)25(3,4)19-10-8-9-11-20(19)28(26)5;1-3-7-5-6-8-4-2;;/h8-16H,1-2,6-7H2,3-5H3;1-6H2;;/q2*-2;;
InChIKeyWQFJMEZKBSQOKB-UHFFFAOYSA-N
MW708.48 g/mol
LogP6.17
Rot. Bonds9

About 1,2-di(ethoxy)ethane;8,9-di(ethoxy)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole];bis(yttrium)

1,2-di(ethoxy)ethane;8,9-di(ethoxy)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole];bis(yttrium) (PubChem CID 134842896) has the molecular formula C32H38N2O5Y2-4 and a molecular weight of 708.48 g/mol. Its IUPAC name is 1,2-di(ethoxy)ethane;8,9-di(ethoxy)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole];bis(yttrium).

Molecular Properties

Compound Name1,2-di(ethoxy)ethane;8,9-di(ethoxy)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole];bis(yttrium)
PubChem CID134842896
Molecular FormulaC32H38N2O5Y2-4
Molecular Weight708.48 g/mol
Exact Mass708.09
IUPAC Name1,2-di(ethoxy)ethane;8,9-di(ethoxy)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole];bis(yttrium)
SMILES[CH2-]COCCOC[CH2-].[CH2-]COc1cc2ccc3c(c2cc1OC[CH2-])N=CC1(O3)N(C)c2ccccc2C1(C)C.[Y].[Y]
InChIInChI=1S/C26H26N2O3.C6H12O2.2Y/c1-6-29-22-14-17-12-13-21-24(18(17)15-23(22)30-7-2)27-16-26(31-21)25(3,4)19-10-8-9-11-20(19)28(26)5;1-3-7-5-6-8-4-2;;/h8-16H,1-2,6-7H2,3-5H3;1-6H2;;/q2*-2;;
InChIKeyWQFJMEZKBSQOKB-UHFFFAOYSA-N
XLogP6.17
TPSA61.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.48
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2R)-1,3,3-trimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
CID 2246263
8-methoxy-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 4676098
1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 14793803
1',3',3'-trimethyl-8-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 18622933
9'-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
CID 139758445
methyl 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-carboxylate
CID 58338888
1-O-ethyl 4-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) butanedioate
CID 58309304
(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 4-octoxybenzoate
CID 102089245
(2R)-1,3,3,7'-tetramethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazin-7-ium]
CID 139200847
(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) octadecanoate
CID 58912271
(2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
CID 98326474
6'-(bromomethyl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 44540727

Frequently Asked Questions

What is the IUPAC name of 1,2-di(ethoxy)ethane;8,9-di(ethoxy)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole];bis(yttrium)?
The IUPAC name of 1,2-di(ethoxy)ethane;8,9-di(ethoxy)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole];bis(yttrium) (CID 134842896) is 1,2-di(ethoxy)ethane;8,9-di(ethoxy)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole];bis(yttrium).
What is the SMILES notation for 1,2-di(ethoxy)ethane;8,9-di(ethoxy)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole];bis(yttrium)?
The canonical SMILES for 1,2-di(ethoxy)ethane;8,9-di(ethoxy)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole];bis(yttrium) is [CH2-]COCCOC[CH2-].[CH2-]COc1cc2ccc3c(c2cc1OC[CH2-])N=CC1(O3)N(C)c2ccccc2C1(C)C.[Y].[Y].
What is the InChIKey of 1,2-di(ethoxy)ethane;8,9-di(ethoxy)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole];bis(yttrium)?
The InChIKey is WQFJMEZKBSQOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3.C6H12O2.2Y/c1-6-29-22-14-17-12-13-21-24(18(17)15-23(22)30-7-2)27-16-26(31-21)25(3,4)19-10-8-9-11-20(19)28(26)5;1-3-7-5-6-8-4-2;;/h8-16H,1-2,6-7H2,3-5H3;1-6H2;;/q2*-2;;.
What are the key properties of 1,2-di(ethoxy)ethane;8,9-di(ethoxy)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole];bis(yttrium)?
1,2-di(ethoxy)ethane;8,9-di(ethoxy)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole];bis(yttrium) has a molecular weight of 708.48 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(ethoxy)ethane;8,9-di(ethoxy)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole];bis(yttrium) is sourced from PubChem (CID 134842896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).