CID 157068663

C146H121Al11N13O18Si — CID 157068663

IUPAC—
SMILESCCc1cc(C)nc2c(O[Al]O[Al]Oc3cccc4c(CC)cc(C)nc34)cccc12.COc1cc(C)nc2c(O[Al]O[Al]Oc3cccc4c(CO)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.[C-]#[N+]c1ccc(O[Al]O[Al]Oc2ccc(C#N)c3ccc(C)nc23)c2nc(C)ccc12.c1ccc([Si](c2cccc3ccccc23)c2cccc3ccccc23)cc1
InChIInChI=1S/C26H19Si.2C12H13NO.2C11H8N2O.2C11H11NO2.2C11H11NO.3C10H9NO.11Al.5O/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;1-7-3-4-8-9(12-2)5-6-10(14)11(8)13-7;1-7-2-4-9-8(6-12)3-5-10(14)11(9)13-7;1-7-6-10(14-2)8-4-3-5-9(13)11(8)12-7;1-7-5-8(6-13)9-3-2-4-10(14)11(9)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;3-6,14H,1H3;2-5,14H,1H3;3-6,13H,1-2H3;2-5,13-14H,6H2,1H3;2*3-6,13H,1-2H3;3*2-6,12H,1H3;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;11*+1;;;;;/p-11
InChIKeyACECZZWPNSYFKI-UHFFFAOYSA-C
MW2670.53 g/mol
LogP27.89
Rot. Bonds38

About CID 157068663

CID 157068663 (PubChem CID 157068663) has the molecular formula C146H121Al11N13O18Si and a molecular weight of 2670.53 g/mol.

Molecular Properties

Compound NameCID 157068663
PubChem CID157068663
Molecular FormulaC146H121Al11N13O18Si
Molecular Weight2670.53 g/mol
Exact Mass2668.67
IUPAC Name—
SMILESCCc1cc(C)nc2c(O[Al]O[Al]Oc3cccc4c(CC)cc(C)nc34)cccc12.COc1cc(C)nc2c(O[Al]O[Al]Oc3cccc4c(CO)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.[C-]#[N+]c1ccc(O[Al]O[Al]Oc2ccc(C#N)c3ccc(C)nc23)c2nc(C)ccc12.c1ccc([Si](c2cccc3ccccc23)c2cccc3ccccc23)cc1
InChIInChI=1S/C26H19Si.2C12H13NO.2C11H8N2O.2C11H11NO2.2C11H11NO.3C10H9NO.11Al.5O/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;1-7-3-4-8-9(12-2)5-6-10(14)11(8)13-7;1-7-2-4-9-8(6-12)3-5-10(14)11(9)13-7;1-7-6-10(14-2)8-4-3-5-9(13)11(8)12-7;1-7-5-8(6-13)9-3-2-4-10(14)11(9)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;3-6,14H,1H3;2-5,14H,1H3;3-6,13H,1-2H3;2-5,13-14H,6H2,1H3;2*3-6,13H,1-2H3;3*2-6,12H,1H3;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;11*+1;;;;;/p-11
InChIKeyACECZZWPNSYFKI-UHFFFAOYSA-C
XLogP27.89
TPSA347.08 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds38
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002670.53
LogP ≤ 527.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dimethylquinolin-8-ol;5-isocyano-2-methylquinolin-8-ol;4-methoxy-2-methylquinolin-8-ol;2-methylquinolin-8-ol;5-methylquinolin-8-ol;2-methyl-6-(trifluoromethyl)quinolin-8-ol;5-phenylquinolin-8-ol;quinolin-8-ol;zirconium
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Frequently Asked Questions

What is the IUPAC name of CID 157068663?
The IUPAC name of CID 157068663 (CID 157068663) is not available.
What is the SMILES notation for CID 157068663?
The canonical SMILES for CID 157068663 is CCc1cc(C)nc2c(O[Al]O[Al]Oc3cccc4c(CC)cc(C)nc34)cccc12.COc1cc(C)nc2c(O[Al]O[Al]Oc3cccc4c(CO)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.[C-]#[N+]c1ccc(O[Al]O[Al]Oc2ccc(C#N)c3ccc(C)nc23)c2nc(C)ccc12.c1ccc([Si](c2cccc3ccccc23)c2cccc3ccccc23)cc1.
What is the InChIKey of CID 157068663?
The InChIKey is ACECZZWPNSYFKI-UHFFFAOYSA-C. The full InChI is InChI=1S/C26H19Si.2C12H13NO.2C11H8N2O.2C11H11NO2.2C11H11NO.3C10H9NO.11Al.5O/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;1-7-3-4-8-9(12-2)5-6-10(14)11(8)13-7;1-7-2-4-9-8(6-12)3-5-10(14)11(9)13-7;1-7-6-10(14-2)8-4-3-5-9(13)11(8)12-7;1-7-5-8(6-13)9-3-2-4-10(14)11(9)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;3-6,14H,1H3;2-5,14H,1H3;3-6,13H,1-2H3;2-5,13-14H,6H2,1H3;2*3-6,13H,1-2H3;3*2-6,12H,1H3;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;11*+1;;;;;/p-11.
What are the key properties of CID 157068663?
CID 157068663 has a molecular weight of 2670.53 g/mol, XLogP of 27.89, 38 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157068663 is sourced from PubChem (CID 157068663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).