CID 158142142

C138H92Al2BeN10O11S10Zn3+2 — CID 158142142

IUPAC—
SMILESOc1ccc2ccccc2c1-c1nc2ccccc2s1.Oc1ccc2ccccc2c1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nccs1.Oc1ccccc1-c1nccs1.[Be+2].[O-]c1ccc2ccccc2c1-c1[nH+]c2ccccc2s1.[O-]c1ccc2ccccc2c1-c1[nH+]c2ccccc2s1.[Zn].[Zn].[Zn].c1ccc(-c2nc3ccccc3s2)c(O[Al]O[Al]Oc2ccccc2-c2nc3ccccc3s2)c1
InChIInChI=1S/4C17H11NOS.4C13H9NOS.2C9H7NOS.2Al.Be.O.3Zn/c4*19-14-10-9-11-5-1-2-6-12(11)16(14)17-18-13-7-3-4-8-15(13)20-17;4*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;2*11-8-4-2-1-3-7(8)9-10-5-6-12-9;;;;;;;/h4*1-10,19H;4*1-8,15H;2*1-6,11H;;;;;;;/q;;;;;;;;;;2*+1;+2;;;;/p-2
InChIKeySKOYDTQMZVSQTP-UHFFFAOYSA-L
MW2646.13 g/mol
LogP35.63
Rot. Bonds16

About CID 158142142

CID 158142142 (PubChem CID 158142142) has the molecular formula C138H92Al2BeN10O11S10Zn3+2 and a molecular weight of 2646.13 g/mol.

Molecular Properties

Compound NameCID 158142142
PubChem CID158142142
Molecular FormulaC138H92Al2BeN10O11S10Zn3+2
Molecular Weight2646.13 g/mol
Exact Mass2639.18
IUPAC Name—
SMILESOc1ccc2ccccc2c1-c1nc2ccccc2s1.Oc1ccc2ccccc2c1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nccs1.Oc1ccccc1-c1nccs1.[Be+2].[O-]c1ccc2ccccc2c1-c1[nH+]c2ccccc2s1.[O-]c1ccc2ccccc2c1-c1[nH+]c2ccccc2s1.[Zn].[Zn].[Zn].c1ccc(-c2nc3ccccc3s2)c(O[Al]O[Al]Oc2ccccc2-c2nc3ccccc3s2)c1
InChIInChI=1S/4C17H11NOS.4C13H9NOS.2C9H7NOS.2Al.Be.O.3Zn/c4*19-14-10-9-11-5-1-2-6-12(11)16(14)17-18-13-7-3-4-8-15(13)20-17;4*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;2*11-8-4-2-1-3-7(8)9-10-5-6-12-9;;;;;;;/h4*1-10,19H;4*1-8,15H;2*1-6,11H;;;;;;;/q;;;;;;;;;;2*+1;+2;;;;/p-2
InChIKeySKOYDTQMZVSQTP-UHFFFAOYSA-L
XLogP35.63
TPSA326.59 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds16
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002646.13
LogP ≤ 535.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158142142?
The IUPAC name of CID 158142142 (CID 158142142) is not available.
What is the SMILES notation for CID 158142142?
The canonical SMILES for CID 158142142 is Oc1ccc2ccccc2c1-c1nc2ccccc2s1.Oc1ccc2ccccc2c1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nccs1.Oc1ccccc1-c1nccs1.[Be+2].[O-]c1ccc2ccccc2c1-c1[nH+]c2ccccc2s1.[O-]c1ccc2ccccc2c1-c1[nH+]c2ccccc2s1.[Zn].[Zn].[Zn].c1ccc(-c2nc3ccccc3s2)c(O[Al]O[Al]Oc2ccccc2-c2nc3ccccc3s2)c1.
What is the InChIKey of CID 158142142?
The InChIKey is SKOYDTQMZVSQTP-UHFFFAOYSA-L. The full InChI is InChI=1S/4C17H11NOS.4C13H9NOS.2C9H7NOS.2Al.Be.O.3Zn/c4*19-14-10-9-11-5-1-2-6-12(11)16(14)17-18-13-7-3-4-8-15(13)20-17;4*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;2*11-8-4-2-1-3-7(8)9-10-5-6-12-9;;;;;;;/h4*1-10,19H;4*1-8,15H;2*1-6,11H;;;;;;;/q;;;;;;;;;;2*+1;+2;;;;/p-2.
What are the key properties of CID 158142142?
CID 158142142 has a molecular weight of 2646.13 g/mol, XLogP of 35.63, 16 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158142142 is sourced from PubChem (CID 158142142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).