CID 162059555

C154H112Al7F3N7O15 — CID 162059555

IUPAC—
SMILESCc1ccc2cccc(O[Al]Oc3ccc4c(c3)C(=O)c3ccccc3-4)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4cc(-c5ccccc5)ccc4c3)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.7C10H9NO.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;7*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;7*2-6,12H,1H3;2*1-7,11H;1-4,11H;;;;;;;/q;;;;;;;;;;;;;;7*+2/p-14
InChIKeyYZQLHQIACYYYNN-UHFFFAOYSA-A
MW2546.49 g/mol
LogP36.59
Rot. Bonds31

About CID 162059555

CID 162059555 (PubChem CID 162059555) has the molecular formula C154H112Al7F3N7O15 and a molecular weight of 2546.49 g/mol.

Molecular Properties

Compound NameCID 162059555
PubChem CID162059555
Molecular FormulaC154H112Al7F3N7O15
Molecular Weight2546.49 g/mol
Exact Mass2544.69
IUPAC Name—
SMILESCc1ccc2cccc(O[Al]Oc3ccc4c(c3)C(=O)c3ccccc3-4)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4cc(-c5ccccc5)ccc4c3)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.7C10H9NO.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;7*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;7*2-6,12H,1H3;2*1-7,11H;1-4,11H;;;;;;;/q;;;;;;;;;;;;;;7*+2/p-14
InChIKeyYZQLHQIACYYYNN-UHFFFAOYSA-A
XLogP36.59
TPSA236.52 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002546.49
LogP ≤ 536.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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Frequently Asked Questions

What is the IUPAC name of CID 162059555?
The IUPAC name of CID 162059555 (CID 162059555) is not available.
What is the SMILES notation for CID 162059555?
The canonical SMILES for CID 162059555 is Cc1ccc2cccc(O[Al]Oc3ccc4c(c3)C(=O)c3ccccc3-4)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4cc(-c5ccccc5)ccc4c3)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 162059555?
The InChIKey is YZQLHQIACYYYNN-UHFFFAOYSA-A. The full InChI is InChI=1S/2C16H12O.C13H8O2.C12H10O.7C10H9NO.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;7*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;7*2-6,12H,1H3;2*1-7,11H;1-4,11H;;;;;;;/q;;;;;;;;;;;;;;7*+2/p-14.
What are the key properties of CID 162059555?
CID 162059555 has a molecular weight of 2546.49 g/mol, XLogP of 36.59, 31 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162059555 is sourced from PubChem (CID 162059555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).