CID 157086729

C104H91Al5N5O10 — CID 157086729

IUPAC—
SMILESCc1cc(C)c2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccc2cccc(O[Al]Oc3c(C)c(C)cc(C)c3C)c2n1.Cc1ccc2cccc(O[Al]Oc3c(C)ccc(C)c3C)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4ccccc4c3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccccc3-c3ccccc3)c2n1
InChIInChI=1S/2C12H10O.C11H11NO.4C10H9NO.C10H8O.C10H14O.C9H12O.5Al/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;4*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;1-6-5-7(2)9(4)10(11)8(6)3;1-6-4-5-7(2)9(10)8(6)3;;;;;/h2*1-9,13H;3-6,13H,1-2H3;4*2-6,12H,1H3;1-7,11H;5,11H,1-4H3;4-5,10H,1-3H3;;;;;/q;;;;;;;;;;5*+2/p-10
InChIKeyAEEDZWLCARVPHO-UHFFFAOYSA-D
MW1705.81 g/mol
LogP24.63
Rot. Bonds22

About CID 157086729

CID 157086729 (PubChem CID 157086729) has the molecular formula C104H91Al5N5O10 and a molecular weight of 1705.81 g/mol.

Molecular Properties

Compound NameCID 157086729
PubChem CID157086729
Molecular FormulaC104H91Al5N5O10
Molecular Weight1705.81 g/mol
Exact Mass1704.58
IUPAC Name—
SMILESCc1cc(C)c2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccc2cccc(O[Al]Oc3c(C)c(C)cc(C)c3C)c2n1.Cc1ccc2cccc(O[Al]Oc3c(C)ccc(C)c3C)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4ccccc4c3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccccc3-c3ccccc3)c2n1
InChIInChI=1S/2C12H10O.C11H11NO.4C10H9NO.C10H8O.C10H14O.C9H12O.5Al/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;4*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;1-6-5-7(2)9(4)10(11)8(6)3;1-6-4-5-7(2)9(10)8(6)3;;;;;/h2*1-9,13H;3-6,13H,1-2H3;4*2-6,12H,1H3;1-7,11H;5,11H,1-4H3;4-5,10H,1-3H3;;;;;/q;;;;;;;;;;5*+2/p-10
InChIKeyAEEDZWLCARVPHO-UHFFFAOYSA-D
XLogP24.63
TPSA156.75 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001705.81
LogP ≤ 524.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze CID 157086729 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157086729?
The IUPAC name of CID 157086729 (CID 157086729) is not available.
What is the SMILES notation for CID 157086729?
The canonical SMILES for CID 157086729 is Cc1cc(C)c2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccc2cccc(O[Al]Oc3c(C)c(C)cc(C)c3C)c2n1.Cc1ccc2cccc(O[Al]Oc3c(C)ccc(C)c3C)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4ccccc4c3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccccc3-c3ccccc3)c2n1.
What is the InChIKey of CID 157086729?
The InChIKey is AEEDZWLCARVPHO-UHFFFAOYSA-D. The full InChI is InChI=1S/2C12H10O.C11H11NO.4C10H9NO.C10H8O.C10H14O.C9H12O.5Al/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-6-8(2)12-11-9(7)4-3-5-10(11)13;4*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;1-6-5-7(2)9(4)10(11)8(6)3;1-6-4-5-7(2)9(10)8(6)3;;;;;/h2*1-9,13H;3-6,13H,1-2H3;4*2-6,12H,1H3;1-7,11H;5,11H,1-4H3;4-5,10H,1-3H3;;;;;/q;;;;;;;;;;5*+2/p-10.
What are the key properties of CID 157086729?
CID 157086729 has a molecular weight of 1705.81 g/mol, XLogP of 24.63, 22 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157086729 is sourced from PubChem (CID 157086729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).