CID 162128188

C155H114Al7F3N7O15 — CID 162128188

IUPAC—
SMILESCc1cc(C)c2cccc(O[Al]Oc3ccc4cc(-c5ccccc5)ccc4c3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4c(c3)C(=O)c3ccccc3-4)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4ccccc4c3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4ccccc4c3-c3ccccc3)c2n1.Cc1ccc2cccc(O[Al]Oc3cccc(-c4ccccc4)c3)c2n1.Cc1ccc2cccc(O[Al]Oc3cccc(C(F)(F)F)c3)c2n1.Cc1ccc2cccc(O[Al]Oc3cccc4ccccc34)c2n1
InChIInChI=1S/2C16H12O.C13H8O2.C12H10O.C11H11NO.6C10H9NO.2C10H8O.C7H5F3O.7Al/c17-15-11-10-12-6-4-5-9-14(12)16(15)13-7-2-1-3-8-13;17-16-9-8-14-10-13(6-7-15(14)11-16)12-4-2-1-3-5-12;14-8-5-6-10-9-3-1-2-4-11(9)13(15)12(10)7-8;13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;6*1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-10-7-3-5-8-4-1-2-6-9(8)10;11-10-6-5-8-3-1-2-4-9(8)7-10;8-7(9,10)5-2-1-3-6(11)4-5;;;;;;;/h2*1-11,17H;1-7,14H;1-9,13H;3-6,13H,1-2H3;6*2-6,12H,1H3;2*1-7,11H;1-4,11H;;;;;;;/q;;;;;;;;;;;;;;7*+2/p-14
InChIKeyZIHXCZKDULDDRA-UHFFFAOYSA-A
MW2560.52 g/mol
LogP36.90
Rot. Bonds31

About CID 162128188

CID 162128188 (PubChem CID 162128188) has the molecular formula C155H114Al7F3N7O15 and a molecular weight of 2560.52 g/mol.

Molecular Properties

Compound NameCID 162128188
PubChem CID162128188
Molecular FormulaC155H114Al7F3N7O15
Molecular Weight2560.52 g/mol
Exact Mass2558.70
IUPAC Name—
SMILESCc1cc(C)c2cccc(O[Al]Oc3ccc4cc(-c5ccccc5)ccc4c3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4c(c3)C(=O)c3ccccc3-4)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4ccccc4c3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4ccccc4c3-c3ccccc3)c2n1.Cc1ccc2cccc(O[Al]Oc3cccc(-c4ccccc4)c3)c2n1.Cc1ccc2cccc(O[Al]Oc3cccc(C(F)(F)F)c3)c2n1.Cc1ccc2cccc(O[Al]Oc3cccc4ccccc34)c2n1
InChIInChI=1S/2C16H12O.C13H8O2.C12H10O.C11H11NO.6C10H9NO.2C10H8O.C7H5F3O.7Al/c17-15-11-10-12-6-4-5-9-14(12)16(15)13-7-2-1-3-8-13;17-16-9-8-14-10-13(6-7-15(14)11-16)12-4-2-1-3-5-12;14-8-5-6-10-9-3-1-2-4-11(9)13(15)12(10)7-8;13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;6*1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-10-7-3-5-8-4-1-2-6-9(8)10;11-10-6-5-8-3-1-2-4-9(8)7-10;8-7(9,10)5-2-1-3-6(11)4-5;;;;;;;/h2*1-11,17H;1-7,14H;1-9,13H;3-6,13H,1-2H3;6*2-6,12H,1H3;2*1-7,11H;1-4,11H;;;;;;;/q;;;;;;;;;;;;;;7*+2/p-14
InChIKeyZIHXCZKDULDDRA-UHFFFAOYSA-A
XLogP36.90
TPSA236.52 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002560.52
LogP ≤ 536.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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Frequently Asked Questions

What is the IUPAC name of CID 162128188?
The IUPAC name of CID 162128188 (CID 162128188) is not available.
What is the SMILES notation for CID 162128188?
The canonical SMILES for CID 162128188 is Cc1cc(C)c2cccc(O[Al]Oc3ccc4cc(-c5ccccc5)ccc4c3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4c(c3)C(=O)c3ccccc3-4)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4ccccc4c3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4ccccc4c3-c3ccccc3)c2n1.Cc1ccc2cccc(O[Al]Oc3cccc(-c4ccccc4)c3)c2n1.Cc1ccc2cccc(O[Al]Oc3cccc(C(F)(F)F)c3)c2n1.Cc1ccc2cccc(O[Al]Oc3cccc4ccccc34)c2n1.
What is the InChIKey of CID 162128188?
The InChIKey is ZIHXCZKDULDDRA-UHFFFAOYSA-A. The full InChI is InChI=1S/2C16H12O.C13H8O2.C12H10O.C11H11NO.6C10H9NO.2C10H8O.C7H5F3O.7Al/c17-15-11-10-12-6-4-5-9-14(12)16(15)13-7-2-1-3-8-13;17-16-9-8-14-10-13(6-7-15(14)11-16)12-4-2-1-3-5-12;14-8-5-6-10-9-3-1-2-4-11(9)13(15)12(10)7-8;13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;6*1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-10-7-3-5-8-4-1-2-6-9(8)10;11-10-6-5-8-3-1-2-4-9(8)7-10;8-7(9,10)5-2-1-3-6(11)4-5;;;;;;;/h2*1-11,17H;1-7,14H;1-9,13H;3-6,13H,1-2H3;6*2-6,12H,1H3;2*1-7,11H;1-4,11H;;;;;;;/q;;;;;;;;;;;;;;7*+2/p-14.
What are the key properties of CID 162128188?
CID 162128188 has a molecular weight of 2560.52 g/mol, XLogP of 36.90, 31 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162128188 is sourced from PubChem (CID 162128188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).