CID 158142596

C213H201AlBrLiN25NaO8P4PdS2Sn+ — CID 158142596

IUPAC—
SMILESBrCc1ccccc1.CCCC[Sn](CCCC)(CCCC)c1[nH]cc[n+]1C.CCOC(=O)C(=O)C=[N+]=[N-].CCOC(=O)c1cnc(-c2nn(Cc3ccccc3)c3ccccc23)o1.Cc1nn(Cc2ccccc2)c2ccccc12.Cn1ccnc1-c1nn(Cc2ccccc2)c2ccccc12.N#Cc1nn(Cc2ccccc2)c2ccccc12.OCc1cnc(-c2nn(Cc3ccccc3)c3ccccc23)o1.[Al].[H-].[H-].[Li+].[Na+].[Pd].c1ccc(Cn2nc(-c3nccs3)c3ccccc32)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2c(-c3nccs3)n[nH]c2c1
InChIInChI=1S/C20H17N3O3.C18H16N4.C18H15N3O2.4C18H15P.C17H13N3S.C15H11N3.C15H14N2.C10H7N3S.C7H7Br.C5H6N2O3.C4H6N2.3C4H9.Al.Li.Na.Pd.Sn.2H/c1-2-25-20(24)17-12-21-19(26-17)18-15-10-6-7-11-16(15)23(22-18)13-14-8-4-3-5-9-14;1-21-12-11-19-18(21)17-15-9-5-6-10-16(15)22(20-17)13-14-7-3-2-4-8-14;22-12-14-10-19-18(23-14)17-15-8-4-5-9-16(15)21(20-17)11-13-6-2-1-3-7-13;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-13(7-3-1)12-20-15-9-5-4-8-14(15)16(19-20)17-18-10-11-21-17;16-10-14-13-8-4-5-9-15(13)18(17-14)11-12-6-2-1-3-7-12;1-12-14-9-5-6-10-15(14)17(16-12)11-13-7-3-2-4-8-13;1-2-4-8-7(3-1)9(13-12-8)10-11-5-6-14-10;8-6-7-4-2-1-3-5-7;1-2-10-5(9)4(8)3-7-6;1-6-3-2-5-4-6;3*1-3-4-2;;;;;;;/h3-12H,2,13H2,1H3;2-12H,13H2,1H3;1-10,22H,11-12H2;4*1-15H;1-11H,12H2;1-9H,11H2;2-10H,11H2,1H3;1-6H,(H,12,13);1-5H,6H2;3H,2H2,1H3;2-3,5H,1H3;3*1,3-4H2,2H3;;;;;;;/q;;;;;;;;;;;;;+1;;;;;2*+1;;;2*-1
InChIKeyPYCZHFGRJQBAGF-UHFFFAOYSA-N
MW3789.10 g/mol
LogP37.40
Rot. Bonds46

About CID 158142596

CID 158142596 (PubChem CID 158142596) has the molecular formula C213H201AlBrLiN25NaO8P4PdS2Sn+ and a molecular weight of 3789.10 g/mol.

Molecular Properties

Compound NameCID 158142596
PubChem CID158142596
Molecular FormulaC213H201AlBrLiN25NaO8P4PdS2Sn+
Molecular Weight3789.10 g/mol
Exact Mass3786.16
IUPAC Name—
SMILESBrCc1ccccc1.CCCC[Sn](CCCC)(CCCC)c1[nH]cc[n+]1C.CCOC(=O)C(=O)C=[N+]=[N-].CCOC(=O)c1cnc(-c2nn(Cc3ccccc3)c3ccccc23)o1.Cc1nn(Cc2ccccc2)c2ccccc12.Cn1ccnc1-c1nn(Cc2ccccc2)c2ccccc12.N#Cc1nn(Cc2ccccc2)c2ccccc12.OCc1cnc(-c2nn(Cc3ccccc3)c3ccccc23)o1.[Al].[H-].[H-].[Li+].[Na+].[Pd].c1ccc(Cn2nc(-c3nccs3)c3ccccc32)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2c(-c3nccs3)n[nH]c2c1
InChIInChI=1S/C20H17N3O3.C18H16N4.C18H15N3O2.4C18H15P.C17H13N3S.C15H11N3.C15H14N2.C10H7N3S.C7H7Br.C5H6N2O3.C4H6N2.3C4H9.Al.Li.Na.Pd.Sn.2H/c1-2-25-20(24)17-12-21-19(26-17)18-15-10-6-7-11-16(15)23(22-18)13-14-8-4-3-5-9-14;1-21-12-11-19-18(21)17-15-9-5-6-10-16(15)22(20-17)13-14-7-3-2-4-8-14;22-12-14-10-19-18(23-14)17-15-8-4-5-9-16(15)21(20-17)11-13-6-2-1-3-7-13;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-13(7-3-1)12-20-15-9-5-4-8-14(15)16(19-20)17-18-10-11-21-17;16-10-14-13-8-4-5-9-15(13)18(17-14)11-12-6-2-1-3-7-12;1-12-14-9-5-6-10-15(14)17(16-12)11-13-7-3-2-4-8-13;1-2-4-8-7(3-1)9(13-12-8)10-11-5-6-14-10;8-6-7-4-2-1-3-5-7;1-2-10-5(9)4(8)3-7-6;1-6-3-2-5-4-6;3*1-3-4-2;;;;;;;/h3-12H,2,13H2,1H3;2-12H,13H2,1H3;1-10,22H,11-12H2;4*1-15H;1-11H,12H2;1-9H,11H2;2-10H,11H2,1H3;1-6H,(H,12,13);1-5H,6H2;3H,2H2,1H3;2-3,5H,1H3;3*1,3-4H2,2H3;;;;;;;/q;;;;;;;;;;;;;+1;;;;;2*+1;;;2*-1
InChIKeyPYCZHFGRJQBAGF-UHFFFAOYSA-N
XLogP37.40
TPSA401.02 Ų
H-Bond Donors3
H-Bond Acceptors30
Rotatable Bonds46
Heavy Atoms258
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003789.10
LogP ≤ 537.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158142596?
The IUPAC name of CID 158142596 (CID 158142596) is not available.
What is the SMILES notation for CID 158142596?
The canonical SMILES for CID 158142596 is BrCc1ccccc1.CCCC[Sn](CCCC)(CCCC)c1[nH]cc[n+]1C.CCOC(=O)C(=O)C=[N+]=[N-].CCOC(=O)c1cnc(-c2nn(Cc3ccccc3)c3ccccc23)o1.Cc1nn(Cc2ccccc2)c2ccccc12.Cn1ccnc1-c1nn(Cc2ccccc2)c2ccccc12.N#Cc1nn(Cc2ccccc2)c2ccccc12.OCc1cnc(-c2nn(Cc3ccccc3)c3ccccc23)o1.[Al].[H-].[H-].[Li+].[Na+].[Pd].c1ccc(Cn2nc(-c3nccs3)c3ccccc32)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2c(-c3nccs3)n[nH]c2c1.
What is the InChIKey of CID 158142596?
The InChIKey is PYCZHFGRJQBAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3.C18H16N4.C18H15N3O2.4C18H15P.C17H13N3S.C15H11N3.C15H14N2.C10H7N3S.C7H7Br.C5H6N2O3.C4H6N2.3C4H9.Al.Li.Na.Pd.Sn.2H/c1-2-25-20(24)17-12-21-19(26-17)18-15-10-6-7-11-16(15)23(22-18)13-14-8-4-3-5-9-14;1-21-12-11-19-18(21)17-15-9-5-6-10-16(15)22(20-17)13-14-7-3-2-4-8-14;22-12-14-10-19-18(23-14)17-15-8-4-5-9-16(15)21(20-17)11-13-6-2-1-3-7-13;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-13(7-3-1)12-20-15-9-5-4-8-14(15)16(19-20)17-18-10-11-21-17;16-10-14-13-8-4-5-9-15(13)18(17-14)11-12-6-2-1-3-7-12;1-12-14-9-5-6-10-15(14)17(16-12)11-13-7-3-2-4-8-13;1-2-4-8-7(3-1)9(13-12-8)10-11-5-6-14-10;8-6-7-4-2-1-3-5-7;1-2-10-5(9)4(8)3-7-6;1-6-3-2-5-4-6;3*1-3-4-2;;;;;;;/h3-12H,2,13H2,1H3;2-12H,13H2,1H3;1-10,22H,11-12H2;4*1-15H;1-11H,12H2;1-9H,11H2;2-10H,11H2,1H3;1-6H,(H,12,13);1-5H,6H2;3H,2H2,1H3;2-3,5H,1H3;3*1,3-4H2,2H3;;;;;;;/q;;;;;;;;;;;;;+1;;;;;2*+1;;;2*-1.
What are the key properties of CID 158142596?
CID 158142596 has a molecular weight of 3789.10 g/mol, XLogP of 37.40, 46 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158142596 is sourced from PubChem (CID 158142596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).