CID 159638525

C92H128BBr3ClLiMgN9O5Si6Y- — CID 159638525

IUPAC—
SMILESBrc1ccc(CN2CCOCC2)nc1.C.COB(OC)OC.C[Si](C)(C)N(c1cc[c-]c2ccccc12)[Si](C)(C)C.C[Si](C)(C)N(c1cc[c-]c2ccccc12)[Si](C)(C)C.C[Si](C)(C)N(c1ccc(Br)c2ccccc12)[Si](C)(C)C.Nc1ccc(Br)c2ccccc12.Nc1cccc2c(-c3ccc(C[NH+]4CCOCC4)nc3)cccc12.[Cl-].[Li][Mg+].[Y]
InChIInChI=1S/C20H21N3O.C16H24BrNSi2.2C16H24NSi2.C10H13BrN2O.C10H8BrN.C3H9BO3.CH4.ClH.Li.Mg.Y/c21-20-6-2-4-18-17(3-1-5-19(18)20)15-7-8-16(22-13-15)14-23-9-11-24-12-10-23;1-19(2,3)18(20(4,5)6)16-12-11-15(17)13-9-7-8-10-14(13)16;2*1-18(2,3)17(19(4,5)6)16-13-9-11-14-10-7-8-12-15(14)16;11-9-1-2-10(12-7-9)8-13-3-5-14-6-4-13;11-9-5-6-10(12)8-4-2-1-3-7(8)9;1-5-4(6-2)7-3;;;;;/h1-8,13H,9-12,14,21H2;7-12H,1-6H3;2*7-10,12-13H,1-6H3;1-2,7H,3-6,8H2;1-6H,12H2;1-3H3;1H4;1H;;;/q;;2*-1;;;;;;;+1;
InChIKeyYZQLNWXKNYPDQW-UHFFFAOYSA-N
MW2014.74 g/mol
LogP19.86
Rot. Bonds17

About CID 159638525

CID 159638525 (PubChem CID 159638525) has the molecular formula C92H128BBr3ClLiMgN9O5Si6Y- and a molecular weight of 2014.74 g/mol.

Molecular Properties

Compound NameCID 159638525
PubChem CID159638525
Molecular FormulaC92H128BBr3ClLiMgN9O5Si6Y-
Molecular Weight2014.74 g/mol
Exact Mass2009.51
IUPAC Name—
SMILESBrc1ccc(CN2CCOCC2)nc1.C.COB(OC)OC.C[Si](C)(C)N(c1cc[c-]c2ccccc12)[Si](C)(C)C.C[Si](C)(C)N(c1cc[c-]c2ccccc12)[Si](C)(C)C.C[Si](C)(C)N(c1ccc(Br)c2ccccc12)[Si](C)(C)C.Nc1ccc(Br)c2ccccc12.Nc1cccc2c(-c3ccc(C[NH+]4CCOCC4)nc3)cccc12.[Cl-].[Li][Mg+].[Y]
InChIInChI=1S/C20H21N3O.C16H24BrNSi2.2C16H24NSi2.C10H13BrN2O.C10H8BrN.C3H9BO3.CH4.ClH.Li.Mg.Y/c21-20-6-2-4-18-17(3-1-5-19(18)20)15-7-8-16(22-13-15)14-23-9-11-24-12-10-23;1-19(2,3)18(20(4,5)6)16-12-11-15(17)13-9-7-8-10-14(13)16;2*1-18(2,3)17(19(4,5)6)16-13-9-11-14-10-7-8-12-15(14)16;11-9-1-2-10(12-7-9)8-13-3-5-14-6-4-13;11-9-5-6-10(12)8-4-2-1-3-7(8)9;1-5-4(6-2)7-3;;;;;/h1-8,13H,9-12,14,21H2;7-12H,1-6H3;2*7-10,12-13H,1-6H3;1-2,7H,3-6,8H2;1-6H,12H2;1-3H3;1H4;1H;;;/q;;2*-1;;;;;;;+1;
InChIKeyYZQLNWXKNYPDQW-UHFFFAOYSA-N
XLogP19.86
TPSA141.37 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002014.74
LogP ≤ 519.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159638525?
The IUPAC name of CID 159638525 (CID 159638525) is not available.
What is the SMILES notation for CID 159638525?
The canonical SMILES for CID 159638525 is Brc1ccc(CN2CCOCC2)nc1.C.COB(OC)OC.C[Si](C)(C)N(c1cc[c-]c2ccccc12)[Si](C)(C)C.C[Si](C)(C)N(c1cc[c-]c2ccccc12)[Si](C)(C)C.C[Si](C)(C)N(c1ccc(Br)c2ccccc12)[Si](C)(C)C.Nc1ccc(Br)c2ccccc12.Nc1cccc2c(-c3ccc(C[NH+]4CCOCC4)nc3)cccc12.[Cl-].[Li][Mg+].[Y].
What is the InChIKey of CID 159638525?
The InChIKey is YZQLNWXKNYPDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O.C16H24BrNSi2.2C16H24NSi2.C10H13BrN2O.C10H8BrN.C3H9BO3.CH4.ClH.Li.Mg.Y/c21-20-6-2-4-18-17(3-1-5-19(18)20)15-7-8-16(22-13-15)14-23-9-11-24-12-10-23;1-19(2,3)18(20(4,5)6)16-12-11-15(17)13-9-7-8-10-14(13)16;2*1-18(2,3)17(19(4,5)6)16-13-9-11-14-10-7-8-12-15(14)16;11-9-1-2-10(12-7-9)8-13-3-5-14-6-4-13;11-9-5-6-10(12)8-4-2-1-3-7(8)9;1-5-4(6-2)7-3;;;;;/h1-8,13H,9-12,14,21H2;7-12H,1-6H3;2*7-10,12-13H,1-6H3;1-2,7H,3-6,8H2;1-6H,12H2;1-3H3;1H4;1H;;;/q;;2*-1;;;;;;;+1;.
What are the key properties of CID 159638525?
CID 159638525 has a molecular weight of 2014.74 g/mol, XLogP of 19.86, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159638525 is sourced from PubChem (CID 159638525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).