CID 157089467

C104H78AlN16O5S2Zn4 — CID 157089467

IUPAC—
SMILESCn1c(-c2ccccc2O[AlH])nc2cccnc21.Oc1ccccc1-c1nc2cccnc2n1-c1c2ccccc2cc2ccccc12.Oc1ccccc1-c1nc2cccnc2n1-c1ccc2ccc3cccc4ccc1c2c34.Oc1ccccc1-c1nc2cccnc2n1C1CCCCC1.Oc1ccccc1-c1nc2nc3c(nc2n1-c1ccccc1)SCCS3.[Zn].[Zn].[Zn].[Zn]
InChIInChI=1S/C28H17N3O.C26H17N3O.C19H14N4OS2.C18H19N3O.C13H11N3O.Al.4Zn.H/c32-24-9-2-1-7-21(24)27-30-22-8-4-16-29-28(22)31(27)23-15-13-19-11-10-17-5-3-6-18-12-14-20(23)26(19)25(17)18;30-23-14-6-5-12-21(23)25-28-22-13-7-15-27-26(22)29(25)24-19-10-3-1-8-17(19)16-18-9-2-4-11-20(18)24;24-14-9-5-4-8-13(14)16-20-15-17(23(16)12-6-2-1-3-7-12)22-19-18(21-15)25-10-11-26-19;22-16-11-5-4-9-14(16)17-20-15-10-6-12-19-18(15)21(17)13-7-2-1-3-8-13;1-16-12(9-5-2-3-7-11(9)17)15-10-6-4-8-14-13(10)16;;;;;;/h1-16,32H;1-16,30H;1-9,24H,10-11H2;4-6,9-13,22H,1-3,7-8H2;2-8,17H,1H3;;;;;;/q;;;;;+1;;;;;/p-1
InChIKeyGCYVNEQYDIPYJA-UHFFFAOYSA-M
MW1984.55 g/mol
LogP23.30
Rot. Bonds10

About CID 157089467

CID 157089467 (PubChem CID 157089467) has the molecular formula C104H78AlN16O5S2Zn4 and a molecular weight of 1984.55 g/mol.

Molecular Properties

Compound NameCID 157089467
PubChem CID157089467
Molecular FormulaC104H78AlN16O5S2Zn4
Molecular Weight1984.55 g/mol
Exact Mass1977.28
IUPAC Name—
SMILESCn1c(-c2ccccc2O[AlH])nc2cccnc21.Oc1ccccc1-c1nc2cccnc2n1-c1c2ccccc2cc2ccccc12.Oc1ccccc1-c1nc2cccnc2n1-c1ccc2ccc3cccc4ccc1c2c34.Oc1ccccc1-c1nc2cccnc2n1C1CCCCC1.Oc1ccccc1-c1nc2nc3c(nc2n1-c1ccccc1)SCCS3.[Zn].[Zn].[Zn].[Zn]
InChIInChI=1S/C28H17N3O.C26H17N3O.C19H14N4OS2.C18H19N3O.C13H11N3O.Al.4Zn.H/c32-24-9-2-1-7-21(24)27-30-22-8-4-16-29-28(22)31(27)23-15-13-19-11-10-17-5-3-6-18-12-14-20(23)26(19)25(17)18;30-23-14-6-5-12-21(23)25-28-22-13-7-15-27-26(22)29(25)24-19-10-3-1-8-17(19)16-18-9-2-4-11-20(18)24;24-14-9-5-4-8-13(14)16-20-15-17(23(16)12-6-2-1-3-7-12)22-19-18(21-15)25-10-11-26-19;22-16-11-5-4-9-14(16)17-20-15-10-6-12-19-18(15)21(17)13-7-2-1-3-8-13;1-16-12(9-5-2-3-7-11(9)17)15-10-6-4-8-14-13(10)16;;;;;;/h1-16,32H;1-16,30H;1-9,24H,10-11H2;4-6,9-13,22H,1-3,7-8H2;2-8,17H,1H3;;;;;;/q;;;;;+1;;;;;/p-1
InChIKeyGCYVNEQYDIPYJA-UHFFFAOYSA-M
XLogP23.30
TPSA256.59 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds10
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001984.55
LogP ≤ 523.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157089467?
The IUPAC name of CID 157089467 (CID 157089467) is not available.
What is the SMILES notation for CID 157089467?
The canonical SMILES for CID 157089467 is Cn1c(-c2ccccc2O[AlH])nc2cccnc21.Oc1ccccc1-c1nc2cccnc2n1-c1c2ccccc2cc2ccccc12.Oc1ccccc1-c1nc2cccnc2n1-c1ccc2ccc3cccc4ccc1c2c34.Oc1ccccc1-c1nc2cccnc2n1C1CCCCC1.Oc1ccccc1-c1nc2nc3c(nc2n1-c1ccccc1)SCCS3.[Zn].[Zn].[Zn].[Zn].
What is the InChIKey of CID 157089467?
The InChIKey is GCYVNEQYDIPYJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H17N3O.C26H17N3O.C19H14N4OS2.C18H19N3O.C13H11N3O.Al.4Zn.H/c32-24-9-2-1-7-21(24)27-30-22-8-4-16-29-28(22)31(27)23-15-13-19-11-10-17-5-3-6-18-12-14-20(23)26(19)25(17)18;30-23-14-6-5-12-21(23)25-28-22-13-7-15-27-26(22)29(25)24-19-10-3-1-8-17(19)16-18-9-2-4-11-20(18)24;24-14-9-5-4-8-13(14)16-20-15-17(23(16)12-6-2-1-3-7-12)22-19-18(21-15)25-10-11-26-19;22-16-11-5-4-9-14(16)17-20-15-10-6-12-19-18(15)21(17)13-7-2-1-3-8-13;1-16-12(9-5-2-3-7-11(9)17)15-10-6-4-8-14-13(10)16;;;;;;/h1-16,32H;1-16,30H;1-9,24H,10-11H2;4-6,9-13,22H,1-3,7-8H2;2-8,17H,1H3;;;;;;/q;;;;;+1;;;;;/p-1.
What are the key properties of CID 157089467?
CID 157089467 has a molecular weight of 1984.55 g/mol, XLogP of 23.30, 10 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157089467 is sourced from PubChem (CID 157089467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).