CID 159515596

C106H105BCl2F3LiN10NaNiO18 — CID 159515596

IUPAC—
SMILESCCOC(=O)Cc1ccc(C#N)cc1OCc1cc(-c2ccnc(CC)c2)c2occc2c1.CCOC(=O)Cc1ccc(CN)cc1OCc1cc(-c2ccnc(CC)c2)c2occc2c1.CCOC(=O)Cc1ccc(CN)cc1OCc1cc(-c2ccnc(CN)c2)c2occc2c1.Cl[Ni]Cl.NCc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3)c3occc3c2)c1.O=CC(F)(F)F.[B].[H-].[Li+].[Na+].[OH-]
InChIInChI=1S/C27H28N2O4.C27H24N2O4.C26H27N3O4.C24H23N3O4.C2HF3O.B.2ClH.Li.Na.Ni.H2O.H/c2*1-3-23-14-20(7-9-29-23)24-12-19(11-22-8-10-32-27(22)24)17-33-25-13-18(16-28)5-6-21(25)15-26(30)31-4-2;1-2-31-25(30)13-20-4-3-17(14-27)11-24(20)33-16-18-9-21-6-8-32-26(21)23(10-18)19-5-7-29-22(12-19)15-28;25-12-15-1-2-18(11-23(28)29)22(9-15)31-14-16-7-19-4-6-30-24(19)21(8-16)17-3-5-27-20(10-17)13-26;3-2(4,5)1-6;;;;;;;;/h5-14H,3-4,15-17,28H2,1-2H3;5-14H,3-4,15,17H2,1-2H3;3-12H,2,13-16,27-28H2,1H3;1-10H,11-14,25-26H2,(H,28,29);1H;;2*1H;;;;1H2;/q;;;;;;;;2*+1;+2;;-1/p-3
InChIKeyNRYBNVWUCMEWAR-UHFFFAOYSA-K
MW2034.39 g/mol
LogP14.22
Rot. Bonds34

About CID 159515596

CID 159515596 (PubChem CID 159515596) has the molecular formula C106H105BCl2F3LiN10NaNiO18 and a molecular weight of 2034.39 g/mol.

Molecular Properties

Compound NameCID 159515596
PubChem CID159515596
Molecular FormulaC106H105BCl2F3LiN10NaNiO18
Molecular Weight2034.39 g/mol
Exact Mass2031.64
IUPAC Name—
SMILESCCOC(=O)Cc1ccc(C#N)cc1OCc1cc(-c2ccnc(CC)c2)c2occc2c1.CCOC(=O)Cc1ccc(CN)cc1OCc1cc(-c2ccnc(CC)c2)c2occc2c1.CCOC(=O)Cc1ccc(CN)cc1OCc1cc(-c2ccnc(CN)c2)c2occc2c1.Cl[Ni]Cl.NCc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3)c3occc3c2)c1.O=CC(F)(F)F.[B].[H-].[Li+].[Na+].[OH-]
InChIInChI=1S/C27H28N2O4.C27H24N2O4.C26H27N3O4.C24H23N3O4.C2HF3O.B.2ClH.Li.Na.Ni.H2O.H/c2*1-3-23-14-20(7-9-29-23)24-12-19(11-22-8-10-32-27(22)24)17-33-25-13-18(16-28)5-6-21(25)15-26(30)31-4-2;1-2-31-25(30)13-20-4-3-17(14-27)11-24(20)33-16-18-9-21-6-8-32-26(21)23(10-18)19-5-7-29-22(12-19)15-28;25-12-15-1-2-18(11-23(28)29)22(9-15)31-14-16-7-19-4-6-30-24(19)21(8-16)17-3-5-27-20(10-17)13-26;3-2(4,5)1-6;;;;;;;;/h5-14H,3-4,15-17,28H2,1-2H3;5-14H,3-4,15,17H2,1-2H3;3-12H,2,13-16,27-28H2,1H3;1-10H,11-14,25-26H2,(H,28,29);1H;;2*1H;;;;1H2;/q;;;;;;;;2*+1;+2;;-1/p-3
InChIKeyNRYBNVWUCMEWAR-UHFFFAOYSA-K
XLogP14.22
TPSA458.20 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds34
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002034.39
LogP ≤ 514.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159515596?
The IUPAC name of CID 159515596 (CID 159515596) is not available.
What is the SMILES notation for CID 159515596?
The canonical SMILES for CID 159515596 is CCOC(=O)Cc1ccc(C#N)cc1OCc1cc(-c2ccnc(CC)c2)c2occc2c1.CCOC(=O)Cc1ccc(CN)cc1OCc1cc(-c2ccnc(CC)c2)c2occc2c1.CCOC(=O)Cc1ccc(CN)cc1OCc1cc(-c2ccnc(CN)c2)c2occc2c1.Cl[Ni]Cl.NCc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3)c3occc3c2)c1.O=CC(F)(F)F.[B].[H-].[Li+].[Na+].[OH-].
What is the InChIKey of CID 159515596?
The InChIKey is NRYBNVWUCMEWAR-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H28N2O4.C27H24N2O4.C26H27N3O4.C24H23N3O4.C2HF3O.B.2ClH.Li.Na.Ni.H2O.H/c2*1-3-23-14-20(7-9-29-23)24-12-19(11-22-8-10-32-27(22)24)17-33-25-13-18(16-28)5-6-21(25)15-26(30)31-4-2;1-2-31-25(30)13-20-4-3-17(14-27)11-24(20)33-16-18-9-21-6-8-32-26(21)23(10-18)19-5-7-29-22(12-19)15-28;25-12-15-1-2-18(11-23(28)29)22(9-15)31-14-16-7-19-4-6-30-24(19)21(8-16)17-3-5-27-20(10-17)13-26;3-2(4,5)1-6;;;;;;;;/h5-14H,3-4,15-17,28H2,1-2H3;5-14H,3-4,15,17H2,1-2H3;3-12H,2,13-16,27-28H2,1H3;1-10H,11-14,25-26H2,(H,28,29);1H;;2*1H;;;;1H2;/q;;;;;;;;2*+1;+2;;-1/p-3.
What are the key properties of CID 159515596?
CID 159515596 has a molecular weight of 2034.39 g/mol, XLogP of 14.22, 34 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159515596 is sourced from PubChem (CID 159515596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).