CID 158458028

C162H131Al8F3N8O11Si3 — CID 158458028

IUPAC—
SMILESCc1cc(C)c2cccc(O[Al]O[Al]Oc3cccc4c(C)cc(C)nc34)c2n1.Cc1ccc2cc(C(F)(F)F)cc(O[Al]Oc3ccc4ccccc4c3)c2n1.Cc1ccc2cccc(O[Al])c2n1.Cc1ccc2cccc(O[Al])c2n1.Cc1ccc2cccc(O[Al])c2n1.Cc1ccc2cccc(O[Al]O[Al]Oc3cccc4ccc(C)nc34)c2n1.Cc1ccccc1[Si](c1ccccc1C)c1ccccc1C.c1ccc([Si](c2cccc3ccccc23)c2cccc3ccccc23)cc1.c1ccc([Si](c2ccccc2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C26H19Si.C22H17Si.C21H21Si.C11H8F3NO.2C11H11NO.5C10H9NO.C10H8O.8Al.2O/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;1-3-11-20(12-4-1)23(21-13-5-2-6-14-21)22-16-15-18-9-7-8-10-19(18)17-22;1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3;1-6-2-3-7-4-8(11(12,13)14)5-9(16)10(7)15-6;2*1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;5*1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-10-6-5-8-3-1-2-4-9(8)7-10;;;;;;;;;;/h1-19H;1-17H;4-15H,1-3H3;2-5,16H,1H3;2*3-6,13H,1-2H3;5*2-6,12H,1H3;1-7,11H;;;;;;;;;;/q;;;;;;;;;;;;7*+1;+2;;/p-9
InChIKeyHEUUILRAEOOWGU-UHFFFAOYSA-E
MW2722.98 g/mol
LogP31.22
Rot. Bonds28

About CID 158458028

CID 158458028 (PubChem CID 158458028) has the molecular formula C162H131Al8F3N8O11Si3 and a molecular weight of 2722.98 g/mol.

Molecular Properties

Compound NameCID 158458028
PubChem CID158458028
Molecular FormulaC162H131Al8F3N8O11Si3
Molecular Weight2722.98 g/mol
Exact Mass2720.77
IUPAC Name—
SMILESCc1cc(C)c2cccc(O[Al]O[Al]Oc3cccc4c(C)cc(C)nc34)c2n1.Cc1ccc2cc(C(F)(F)F)cc(O[Al]Oc3ccc4ccccc4c3)c2n1.Cc1ccc2cccc(O[Al])c2n1.Cc1ccc2cccc(O[Al])c2n1.Cc1ccc2cccc(O[Al])c2n1.Cc1ccc2cccc(O[Al]O[Al]Oc3cccc4ccc(C)nc34)c2n1.Cc1ccccc1[Si](c1ccccc1C)c1ccccc1C.c1ccc([Si](c2cccc3ccccc23)c2cccc3ccccc23)cc1.c1ccc([Si](c2ccccc2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C26H19Si.C22H17Si.C21H21Si.C11H8F3NO.2C11H11NO.5C10H9NO.C10H8O.8Al.2O/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;1-3-11-20(12-4-1)23(21-13-5-2-6-14-21)22-16-15-18-9-7-8-10-19(18)17-22;1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3;1-6-2-3-7-4-8(11(12,13)14)5-9(16)10(7)15-6;2*1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;5*1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-10-6-5-8-3-1-2-4-9(8)7-10;;;;;;;;;;/h1-19H;1-17H;4-15H,1-3H3;2-5,16H,1H3;2*3-6,13H,1-2H3;5*2-6,12H,1H3;1-7,11H;;;;;;;;;;/q;;;;;;;;;;;;7*+1;+2;;/p-9
InChIKeyHEUUILRAEOOWGU-UHFFFAOYSA-E
XLogP31.22
TPSA204.65 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002722.98
LogP ≤ 531.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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 158458028?
The IUPAC name of CID 158458028 (CID 158458028) is not available.
What is the SMILES notation for CID 158458028?
The canonical SMILES for CID 158458028 is Cc1cc(C)c2cccc(O[Al]O[Al]Oc3cccc4c(C)cc(C)nc34)c2n1.Cc1ccc2cc(C(F)(F)F)cc(O[Al]Oc3ccc4ccccc4c3)c2n1.Cc1ccc2cccc(O[Al])c2n1.Cc1ccc2cccc(O[Al])c2n1.Cc1ccc2cccc(O[Al])c2n1.Cc1ccc2cccc(O[Al]O[Al]Oc3cccc4ccc(C)nc34)c2n1.Cc1ccccc1[Si](c1ccccc1C)c1ccccc1C.c1ccc([Si](c2cccc3ccccc23)c2cccc3ccccc23)cc1.c1ccc([Si](c2ccccc2)c2ccc3ccccc3c2)cc1.
What is the InChIKey of CID 158458028?
The InChIKey is HEUUILRAEOOWGU-UHFFFAOYSA-E. The full InChI is InChI=1S/C26H19Si.C22H17Si.C21H21Si.C11H8F3NO.2C11H11NO.5C10H9NO.C10H8O.8Al.2O/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;1-3-11-20(12-4-1)23(21-13-5-2-6-14-21)22-16-15-18-9-7-8-10-19(18)17-22;1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3;1-6-2-3-7-4-8(11(12,13)14)5-9(16)10(7)15-6;2*1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;5*1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-10-6-5-8-3-1-2-4-9(8)7-10;;;;;;;;;;/h1-19H;1-17H;4-15H,1-3H3;2-5,16H,1H3;2*3-6,13H,1-2H3;5*2-6,12H,1H3;1-7,11H;;;;;;;;;;/q;;;;;;;;;;;;7*+1;+2;;/p-9.
What are the key properties of CID 158458028?
CID 158458028 has a molecular weight of 2722.98 g/mol, XLogP of 31.22, 28 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158458028 is sourced from PubChem (CID 158458028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).