CID 157085457

C124H107Al9N9O15Si — CID 157085457

IUPAC—
SMILESCCc1cc(C)nc2c(O[Al]O[Al]Oc3cccc4c(CC)cc(C)nc34)cccc12.COc1cc(C)nc2c(O[Al]O[Al]Oc3cccc4c(OC)cc(C)nc34)cccc12.Cc1cc(C)c2cccc(O[Al]O[Al]Oc3cccc4c(C)cc(C)nc34)c2n1.Cc1ccc2cccc(O[Al])c2n1.Cc1ccc2cccc(O[Al]O[Al]Oc3cccc4ccc(C)nc34)c2n1.c1ccc([Si](c2cccc3ccccc23)c2cccc3ccccc23)cc1
InChIInChI=1S/C26H19Si.2C12H13NO.2C11H11NO2.2C11H11NO.3C10H9NO.9Al.4O/c1-2-14-22(15-3-1)27(25-18-8-12-20-10-4-6-16-23(20)25)26-19-9-13-21-11-5-7-17-24(21)26;2*1-3-9-7-8(2)13-12-10(9)5-4-6-11(12)14;2*1-7-6-10(14-2)8-4-3-5-9(13)11(8)12-7;2*1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;3*1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;;;;;;;;;;;/h1-19H;2*4-7,14H,3H2,1-2H3;2*3-6,13H,1-2H3;2*3-6,13H,1-2H3;3*2-6,12H,1H3;;;;;;;;;;;;;/q;;;;;;;;;;9*+1;;;;/p-9
InChIKeyAEANFKRETUDBRZ-UHFFFAOYSA-E
MW2234.19 g/mol
LogP24.04
Rot. Bonds32

About CID 157085457

CID 157085457 (PubChem CID 157085457) has the molecular formula C124H107Al9N9O15Si and a molecular weight of 2234.19 g/mol.

Molecular Properties

Compound NameCID 157085457
PubChem CID157085457
Molecular FormulaC124H107Al9N9O15Si
Molecular Weight2234.19 g/mol
Exact Mass2232.60
IUPAC Name—
SMILESCCc1cc(C)nc2c(O[Al]O[Al]Oc3cccc4c(CC)cc(C)nc34)cccc12.COc1cc(C)nc2c(O[Al]O[Al]Oc3cccc4c(OC)cc(C)nc34)cccc12.Cc1cc(C)c2cccc(O[Al]O[Al]Oc3cccc4c(C)cc(C)nc34)c2n1.Cc1ccc2cccc(O[Al])c2n1.Cc1ccc2cccc(O[Al]O[Al]Oc3cccc4ccc(C)nc34)c2n1.c1ccc([Si](c2cccc3ccccc23)c2cccc3ccccc23)cc1
InChIInChI=1S/C26H19Si.2C12H13NO.2C11H11NO2.2C11H11NO.3C10H9NO.9Al.4O/c1-2-14-22(15-3-1)27(25-18-8-12-20-10-4-6-16-23(20)25)26-19-9-13-21-11-5-7-17-24(21)26;2*1-3-9-7-8(2)13-12-10(9)5-4-6-11(12)14;2*1-7-6-10(14-2)8-4-3-5-9(13)11(8)12-7;2*1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;3*1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;;;;;;;;;;;/h1-19H;2*4-7,14H,3H2,1-2H3;2*3-6,13H,1-2H3;2*3-6,13H,1-2H3;3*2-6,12H,1H3;;;;;;;;;;;;;/q;;;;;;;;;;9*+1;;;;/p-9
InChIKeyAEANFKRETUDBRZ-UHFFFAOYSA-E
XLogP24.04
TPSA254.46 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002234.19
LogP ≤ 524.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157085457?
The IUPAC name of CID 157085457 (CID 157085457) is not available.
What is the SMILES notation for CID 157085457?
The canonical SMILES for CID 157085457 is CCc1cc(C)nc2c(O[Al]O[Al]Oc3cccc4c(CC)cc(C)nc34)cccc12.COc1cc(C)nc2c(O[Al]O[Al]Oc3cccc4c(OC)cc(C)nc34)cccc12.Cc1cc(C)c2cccc(O[Al]O[Al]Oc3cccc4c(C)cc(C)nc34)c2n1.Cc1ccc2cccc(O[Al])c2n1.Cc1ccc2cccc(O[Al]O[Al]Oc3cccc4ccc(C)nc34)c2n1.c1ccc([Si](c2cccc3ccccc23)c2cccc3ccccc23)cc1.
What is the InChIKey of CID 157085457?
The InChIKey is AEANFKRETUDBRZ-UHFFFAOYSA-E. The full InChI is InChI=1S/C26H19Si.2C12H13NO.2C11H11NO2.2C11H11NO.3C10H9NO.9Al.4O/c1-2-14-22(15-3-1)27(25-18-8-12-20-10-4-6-16-23(20)25)26-19-9-13-21-11-5-7-17-24(21)26;2*1-3-9-7-8(2)13-12-10(9)5-4-6-11(12)14;2*1-7-6-10(14-2)8-4-3-5-9(13)11(8)12-7;2*1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;3*1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;;;;;;;;;;;/h1-19H;2*4-7,14H,3H2,1-2H3;2*3-6,13H,1-2H3;2*3-6,13H,1-2H3;3*2-6,12H,1H3;;;;;;;;;;;;;/q;;;;;;;;;;9*+1;;;;/p-9.
What are the key properties of CID 157085457?
CID 157085457 has a molecular weight of 2234.19 g/mol, XLogP of 24.04, 32 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157085457 is sourced from PubChem (CID 157085457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).