CID 157424976

C189H140Al5BeFGaN21O14Zn3+2 — CID 157424976

IUPAC—
SMILESCc1nc(-c2ccccc2O)oc1C.Fc1ccc(-c2nc3cccnc3n2-c2ccccc2)c(O[AlH])c1.Oc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.Oc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)o1.[AlH]Oc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.[AlH]Oc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)o1.[AlH]Oc1ccccc1-c1nc2nccnc2n1-c1ccccc1.[AlH]Oc1cccnc1-c1nc2cccnc2n1-c1ccccc1.[Be+2].[GaH]Oc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)o1.[O-]c1ccccc1-c1[nH]c(-c2ccccc2)c(-c2ccccc2)[nH+]1.[Zn].[Zn].[Zn]
InChIInChI=1S/3C21H16N2O.3C21H15NO2.C18H12FN3O.2C17H12N4O.C11H11NO2.5Al.Be.Ga.3Zn.6H/c3*24-18-14-8-7-13-17(18)21-22-19(15-9-3-1-4-10-15)20(23-21)16-11-5-2-6-12-16;3*23-18-14-8-7-13-17(18)21-22-19(15-9-3-1-4-10-15)20(24-21)16-11-5-2-6-12-16;19-12-8-9-14(16(23)11-12)17-21-15-7-4-10-20-18(15)22(17)13-5-2-1-3-6-13;22-14-9-5-10-18-15(14)17-20-13-8-4-11-19-16(13)21(17)12-6-2-1-3-7-12;22-14-9-5-4-8-13(14)16-20-15-17(19-11-10-18-15)21(16)12-6-2-1-3-7-12;1-7-8(2)14-11(12-7)9-5-3-4-6-10(9)13;;;;;;;;;;;;;;;;/h3*1-14,24H,(H,22,23);3*1-14,23H;1-11,23H;2*1-11,22H;3-6,13H,1-2H3;;;;;;;;;;;;;;;;/q;;;;;;;;;;5*+1;+2;+1;;;;;;;;;/p-6
InChIKeyJQECQNHCPZCSRO-UHFFFAOYSA-H
MW3358.14 g/mol
LogP39.80
Rot. Bonds31

About CID 157424976

CID 157424976 (PubChem CID 157424976) has the molecular formula C189H140Al5BeFGaN21O14Zn3+2 and a molecular weight of 3358.14 g/mol.

Molecular Properties

Compound NameCID 157424976
PubChem CID157424976
Molecular FormulaC189H140Al5BeFGaN21O14Zn3+2
Molecular Weight3358.14 g/mol
Exact Mass3350.72
IUPAC Name—
SMILESCc1nc(-c2ccccc2O)oc1C.Fc1ccc(-c2nc3cccnc3n2-c2ccccc2)c(O[AlH])c1.Oc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.Oc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)o1.[AlH]Oc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.[AlH]Oc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)o1.[AlH]Oc1ccccc1-c1nc2nccnc2n1-c1ccccc1.[AlH]Oc1cccnc1-c1nc2cccnc2n1-c1ccccc1.[Be+2].[GaH]Oc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)o1.[O-]c1ccccc1-c1[nH]c(-c2ccccc2)c(-c2ccccc2)[nH+]1.[Zn].[Zn].[Zn]
InChIInChI=1S/3C21H16N2O.3C21H15NO2.C18H12FN3O.2C17H12N4O.C11H11NO2.5Al.Be.Ga.3Zn.6H/c3*24-18-14-8-7-13-17(18)21-22-19(15-9-3-1-4-10-15)20(23-21)16-11-5-2-6-12-16;3*23-18-14-8-7-13-17(18)21-22-19(15-9-3-1-4-10-15)20(24-21)16-11-5-2-6-12-16;19-12-8-9-14(16(23)11-12)17-21-15-7-4-10-20-18(15)22(17)13-5-2-1-3-6-13;22-14-9-5-10-18-15(14)17-20-13-8-4-11-19-16(13)21(17)12-6-2-1-3-7-12;22-14-9-5-4-8-13(14)16-20-15-17(19-11-10-18-15)21(16)12-6-2-1-3-7-12;1-7-8(2)14-11(12-7)9-5-3-4-6-10(9)13;;;;;;;;;;;;;;;;/h3*1-14,24H,(H,22,23);3*1-14,23H;1-11,23H;2*1-11,22H;3-6,13H,1-2H3;;;;;;;;;;;;;;;;/q;;;;;;;;;;5*+1;+2;+1;;;;;;;;;/p-6
InChIKeyJQECQNHCPZCSRO-UHFFFAOYSA-H
XLogP39.80
TPSA448.45 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds31
Heavy Atoms235
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003358.14
LogP ≤ 539.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157424976?
The IUPAC name of CID 157424976 (CID 157424976) is not available.
What is the SMILES notation for CID 157424976?
The canonical SMILES for CID 157424976 is Cc1nc(-c2ccccc2O)oc1C.Fc1ccc(-c2nc3cccnc3n2-c2ccccc2)c(O[AlH])c1.Oc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.Oc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)o1.[AlH]Oc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.[AlH]Oc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)o1.[AlH]Oc1ccccc1-c1nc2nccnc2n1-c1ccccc1.[AlH]Oc1cccnc1-c1nc2cccnc2n1-c1ccccc1.[Be+2].[GaH]Oc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)o1.[O-]c1ccccc1-c1[nH]c(-c2ccccc2)c(-c2ccccc2)[nH+]1.[Zn].[Zn].[Zn].
What is the InChIKey of CID 157424976?
The InChIKey is JQECQNHCPZCSRO-UHFFFAOYSA-H. The full InChI is InChI=1S/3C21H16N2O.3C21H15NO2.C18H12FN3O.2C17H12N4O.C11H11NO2.5Al.Be.Ga.3Zn.6H/c3*24-18-14-8-7-13-17(18)21-22-19(15-9-3-1-4-10-15)20(23-21)16-11-5-2-6-12-16;3*23-18-14-8-7-13-17(18)21-22-19(15-9-3-1-4-10-15)20(24-21)16-11-5-2-6-12-16;19-12-8-9-14(16(23)11-12)17-21-15-7-4-10-20-18(15)22(17)13-5-2-1-3-6-13;22-14-9-5-10-18-15(14)17-20-13-8-4-11-19-16(13)21(17)12-6-2-1-3-7-12;22-14-9-5-4-8-13(14)16-20-15-17(19-11-10-18-15)21(16)12-6-2-1-3-7-12;1-7-8(2)14-11(12-7)9-5-3-4-6-10(9)13;;;;;;;;;;;;;;;;/h3*1-14,24H,(H,22,23);3*1-14,23H;1-11,23H;2*1-11,22H;3-6,13H,1-2H3;;;;;;;;;;;;;;;;/q;;;;;;;;;;5*+1;+2;+1;;;;;;;;;/p-6.
What are the key properties of CID 157424976?
CID 157424976 has a molecular weight of 3358.14 g/mol, XLogP of 39.80, 31 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157424976 is sourced from PubChem (CID 157424976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).