CID 157496605

C100H102AlBBr3ClLi2N13O18 — CID 157496605

IUPAC—
SMILESCCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2nc[nH]c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2nc[nH]c2c1.COC(=O)c1cc(Br)c2nc[nH]c2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3[nH]cnc23)c1.NCc1cccc(B(O)O)c1.OCc1cc(Br)c2nc[nH]c2c1.[Al].[H-].[Li+].[Li+].[OH-]
InChIInChI=1S/C25H25N3O3.C23H21N3O3.C18H17BrN2O3.C10H12O3.C9H7BrN2O2.C8H7BrN2O.C7H10BNO2.Al.ClH.2Li.H2O.H/c1-2-30-24(29)13-20-7-3-4-9-23(20)31-15-18-11-21(25-22(12-18)27-16-28-25)19-8-5-6-17(10-19)14-26;24-12-15-4-3-6-17(8-15)19-9-16(10-20-23(19)26-14-25-20)13-29-21-7-2-1-5-18(21)11-22(27)28;1-2-23-17(22)9-13-5-3-4-6-16(13)24-10-12-7-14(19)18-15(8-12)20-11-21-18;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-14-9(13)5-2-6(10)8-7(3-5)11-4-12-8;9-6-1-5(3-12)2-7-8(6)11-4-10-7;9-5-6-2-1-3-7(4-6)8(10)11;;;;;;/h3-12,16H,2,13-15,26H2,1H3,(H,27,28);1-10,14H,11-13,24H2,(H,25,26)(H,27,28);3-8,11H,2,9-10H2,1H3,(H,20,21);3-6,11H,2,7H2,1H3;2-4H,1H3,(H,11,12);1-2,4,12H,3H2,(H,10,11);1-4,10-11H,5,9H2;;1H;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1
InChIKeyNKSUWRPBMBLWLN-UHFFFAOYSA-M
MW2100.83 g/mol
LogP10.52
Rot. Bonds28

About CID 157496605

CID 157496605 (PubChem CID 157496605) has the molecular formula C100H102AlBBr3ClLi2N13O18 and a molecular weight of 2100.83 g/mol.

Molecular Properties

Compound NameCID 157496605
PubChem CID157496605
Molecular FormulaC100H102AlBBr3ClLi2N13O18
Molecular Weight2100.83 g/mol
Exact Mass2096.49
IUPAC Name—
SMILESCCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2nc[nH]c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2nc[nH]c2c1.COC(=O)c1cc(Br)c2nc[nH]c2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3[nH]cnc23)c1.NCc1cccc(B(O)O)c1.OCc1cc(Br)c2nc[nH]c2c1.[Al].[H-].[Li+].[Li+].[OH-]
InChIInChI=1S/C25H25N3O3.C23H21N3O3.C18H17BrN2O3.C10H12O3.C9H7BrN2O2.C8H7BrN2O.C7H10BNO2.Al.ClH.2Li.H2O.H/c1-2-30-24(29)13-20-7-3-4-9-23(20)31-15-18-11-21(25-22(12-18)27-16-28-25)19-8-5-6-17(10-19)14-26;24-12-15-4-3-6-17(8-15)19-9-16(10-20-23(19)26-14-25-20)13-29-21-7-2-1-5-18(21)11-22(27)28;1-2-23-17(22)9-13-5-3-4-6-16(13)24-10-12-7-14(19)18-15(8-12)20-11-21-18;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-14-9(13)5-2-6(10)8-7(3-5)11-4-12-8;9-6-1-5(3-12)2-7-8(6)11-4-10-7;9-5-6-2-1-3-7(4-6)8(10)11;;;;;;/h3-12,16H,2,13-15,26H2,1H3,(H,27,28);1-10,14H,11-13,24H2,(H,25,26)(H,27,28);3-8,11H,2,9-10H2,1H3,(H,20,21);3-6,11H,2,7H2,1H3;2-4H,1H3,(H,11,12);1-2,4,12H,3H2,(H,10,11);1-4,10-11H,5,9H2;;1H;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1
InChIKeyNKSUWRPBMBLWLN-UHFFFAOYSA-M
XLogP10.52
TPSA502.57 Ų
H-Bond Donors13
H-Bond Acceptors25
Rotatable Bonds28
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002100.83
LogP ≤ 510.52
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157496605?
The IUPAC name of CID 157496605 (CID 157496605) is not available.
What is the SMILES notation for CID 157496605?
The canonical SMILES for CID 157496605 is CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2nc[nH]c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2nc[nH]c2c1.COC(=O)c1cc(Br)c2nc[nH]c2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3[nH]cnc23)c1.NCc1cccc(B(O)O)c1.OCc1cc(Br)c2nc[nH]c2c1.[Al].[H-].[Li+].[Li+].[OH-].
What is the InChIKey of CID 157496605?
The InChIKey is NKSUWRPBMBLWLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25N3O3.C23H21N3O3.C18H17BrN2O3.C10H12O3.C9H7BrN2O2.C8H7BrN2O.C7H10BNO2.Al.ClH.2Li.H2O.H/c1-2-30-24(29)13-20-7-3-4-9-23(20)31-15-18-11-21(25-22(12-18)27-16-28-25)19-8-5-6-17(10-19)14-26;24-12-15-4-3-6-17(8-15)19-9-16(10-20-23(19)26-14-25-20)13-29-21-7-2-1-5-18(21)11-22(27)28;1-2-23-17(22)9-13-5-3-4-6-16(13)24-10-12-7-14(19)18-15(8-12)20-11-21-18;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-14-9(13)5-2-6(10)8-7(3-5)11-4-12-8;9-6-1-5(3-12)2-7-8(6)11-4-10-7;9-5-6-2-1-3-7(4-6)8(10)11;;;;;;/h3-12,16H,2,13-15,26H2,1H3,(H,27,28);1-10,14H,11-13,24H2,(H,25,26)(H,27,28);3-8,11H,2,9-10H2,1H3,(H,20,21);3-6,11H,2,7H2,1H3;2-4H,1H3,(H,11,12);1-2,4,12H,3H2,(H,10,11);1-4,10-11H,5,9H2;;1H;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1.
What are the key properties of CID 157496605?
CID 157496605 has a molecular weight of 2100.83 g/mol, XLogP of 10.52, 28 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157496605 is sourced from PubChem (CID 157496605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).