CID 158506991

C108H77Al3Be2N7O9S4Zn+4 — CID 158506991

IUPAC—
SMILESCc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Oc1ccccc1-c1nc2ccccc2s1.[AlH]Oc1cccc2cccnc12.[Be+2].[Be+2].[O-]c1cc2ccccc2cc1-c1[nH+]c2ccccc2s1.[O-]c1ccccc1-c1[nH+]c2ccccc2s1.[O-]c1ccccc1-c1[nH+]c2ccccc2s1.[Zn].c1ccc(-c2ccc(O[Al]Oc3cccc4cccnc34)cc2)cc1
InChIInChI=1S/C17H11NOS.3C13H9NOS.2C12H10O.C10H9NO.2C9H7NO.3Al.2Be.Zn.H/c19-15-10-12-6-2-1-5-11(12)9-13(15)17-18-14-7-3-4-8-16(14)20-17;3*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;2*13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;2*11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;;;/h1-10,19H;3*1-8,15H;2*1-9,13H;2-6,12H,1H3;2*1-6,11H;;;;;;;/q;;;;;;;;;+1;4*+2;;/p-5
InChIKeyBMIPWTSBFJXIHJ-UHFFFAOYSA-I
MW1909.47 g/mol
LogP22.95
Rot. Bonds15

About CID 158506991

CID 158506991 (PubChem CID 158506991) has the molecular formula C108H77Al3Be2N7O9S4Zn+4 and a molecular weight of 1909.47 g/mol.

Molecular Properties

Compound NameCID 158506991
PubChem CID158506991
Molecular FormulaC108H77Al3Be2N7O9S4Zn+4
Molecular Weight1909.47 g/mol
Exact Mass1906.36
IUPAC Name—
SMILESCc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Oc1ccccc1-c1nc2ccccc2s1.[AlH]Oc1cccc2cccnc12.[Be+2].[Be+2].[O-]c1cc2ccccc2cc1-c1[nH+]c2ccccc2s1.[O-]c1ccccc1-c1[nH+]c2ccccc2s1.[O-]c1ccccc1-c1[nH+]c2ccccc2s1.[Zn].c1ccc(-c2ccc(O[Al]Oc3cccc4cccnc34)cc2)cc1
InChIInChI=1S/C17H11NOS.3C13H9NOS.2C12H10O.C10H9NO.2C9H7NO.3Al.2Be.Zn.H/c19-15-10-12-6-2-1-5-11(12)9-13(15)17-18-14-7-3-4-8-16(14)20-17;3*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;2*13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;2*11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;;;/h1-10,19H;3*1-8,15H;2*1-9,13H;2-6,12H,1H3;2*1-6,11H;;;;;;;/q;;;;;;;;;+1;4*+2;;/p-5
InChIKeyBMIPWTSBFJXIHJ-UHFFFAOYSA-I
XLogP22.95
TPSA229.54 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001909.47
LogP ≤ 522.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158506991?
The IUPAC name of CID 158506991 (CID 158506991) is not available.
What is the SMILES notation for CID 158506991?
The canonical SMILES for CID 158506991 is Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Oc1ccccc1-c1nc2ccccc2s1.[AlH]Oc1cccc2cccnc12.[Be+2].[Be+2].[O-]c1cc2ccccc2cc1-c1[nH+]c2ccccc2s1.[O-]c1ccccc1-c1[nH+]c2ccccc2s1.[O-]c1ccccc1-c1[nH+]c2ccccc2s1.[Zn].c1ccc(-c2ccc(O[Al]Oc3cccc4cccnc34)cc2)cc1.
What is the InChIKey of CID 158506991?
The InChIKey is BMIPWTSBFJXIHJ-UHFFFAOYSA-I. The full InChI is InChI=1S/C17H11NOS.3C13H9NOS.2C12H10O.C10H9NO.2C9H7NO.3Al.2Be.Zn.H/c19-15-10-12-6-2-1-5-11(12)9-13(15)17-18-14-7-3-4-8-16(14)20-17;3*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;2*13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;2*11-8-5-1-3-7-4-2-6-10-9(7)8;;;;;;;/h1-10,19H;3*1-8,15H;2*1-9,13H;2-6,12H,1H3;2*1-6,11H;;;;;;;/q;;;;;;;;;+1;4*+2;;/p-5.
What are the key properties of CID 158506991?
CID 158506991 has a molecular weight of 1909.47 g/mol, XLogP of 22.95, 15 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158506991 is sourced from PubChem (CID 158506991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).