CID 157201199

C121H95Al5N5O10 — CID 157201199

IUPAC—
SMILESCc1ccc2cccc(O[Al]Oc3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c2n1.Cc1ccc2cccc(O[Al]Oc3c(-c4ccccc4)cccc3-c3ccccc3)c2n1.Cc1ccc2cccc(O[Al]Oc3c(C)ccc(C)c3C)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4ccccc4c3)c2n1.Cc1ccc2cccc(O[Al]Oc3cccc4ccccc34)c2n1
InChIInChI=1S/C24H18O.C18H14O.5C10H9NO.2C10H8O.C9H12O.5Al/c25-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15;5*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;1-6-4-5-7(2)9(10)8(6)3;;;;;/h1-17,25H;1-13,19H;5*2-6,12H,1H3;2*1-7,11H;4-5,10H,1-3H3;;;;;/q;;;;;;;;;;5*+2/p-10
InChIKeyAQUYKBKUCYKUHW-UHFFFAOYSA-D
MW1914.03 g/mol
LogP29.24
Rot. Bonds25

About CID 157201199

CID 157201199 (PubChem CID 157201199) has the molecular formula C121H95Al5N5O10 and a molecular weight of 1914.03 g/mol.

Molecular Properties

Compound NameCID 157201199
PubChem CID157201199
Molecular FormulaC121H95Al5N5O10
Molecular Weight1914.03 g/mol
Exact Mass1912.62
IUPAC Name—
SMILESCc1ccc2cccc(O[Al]Oc3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c2n1.Cc1ccc2cccc(O[Al]Oc3c(-c4ccccc4)cccc3-c3ccccc3)c2n1.Cc1ccc2cccc(O[Al]Oc3c(C)ccc(C)c3C)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4ccccc4c3)c2n1.Cc1ccc2cccc(O[Al]Oc3cccc4ccccc34)c2n1
InChIInChI=1S/C24H18O.C18H14O.5C10H9NO.2C10H8O.C9H12O.5Al/c25-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15;5*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;1-6-4-5-7(2)9(10)8(6)3;;;;;/h1-17,25H;1-13,19H;5*2-6,12H,1H3;2*1-7,11H;4-5,10H,1-3H3;;;;;/q;;;;;;;;;;5*+2/p-10
InChIKeyAQUYKBKUCYKUHW-UHFFFAOYSA-D
XLogP29.24
TPSA156.75 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001914.03
LogP ≤ 529.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of CID 157201199?
The IUPAC name of CID 157201199 (CID 157201199) is not available.
What is the SMILES notation for CID 157201199?
The canonical SMILES for CID 157201199 is Cc1ccc2cccc(O[Al]Oc3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c2n1.Cc1ccc2cccc(O[Al]Oc3c(-c4ccccc4)cccc3-c3ccccc3)c2n1.Cc1ccc2cccc(O[Al]Oc3c(C)ccc(C)c3C)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4ccccc4c3)c2n1.Cc1ccc2cccc(O[Al]Oc3cccc4ccccc34)c2n1.
What is the InChIKey of CID 157201199?
The InChIKey is AQUYKBKUCYKUHW-UHFFFAOYSA-D. The full InChI is InChI=1S/C24H18O.C18H14O.5C10H9NO.2C10H8O.C9H12O.5Al/c25-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15;5*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;1-6-4-5-7(2)9(10)8(6)3;;;;;/h1-17,25H;1-13,19H;5*2-6,12H,1H3;2*1-7,11H;4-5,10H,1-3H3;;;;;/q;;;;;;;;;;5*+2/p-10.
What are the key properties of CID 157201199?
CID 157201199 has a molecular weight of 1914.03 g/mol, XLogP of 29.24, 25 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157201199 is sourced from PubChem (CID 157201199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).