beryllium;bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-(3H-indol-1-ium-2-yl)naphthalen-1-olate;zinc

C101H71BeN7O4S3Zn+2 — CID 159146853

IUPACberyllium;bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-(3H-indol-1-ium-2-yl)naphthalen-1-olate;zinc
SMILESOc1ccccc1C1=NC2C=CC=CC2S1.Oc1ccccc1C1=NC2C=CC=CC2S1.[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(C2=[NH+]c3ccccc3C2)ccc2ccccc12.[Zn].c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1
InChIInChI=1S/C40H25N3.C18H13NO.C17H11NOS.2C13H11NOS.Be.Zn/c1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-32-31-19-9-12-22-35(31)40(36(32)25-28)33-20-10-7-17-29(33)30-18-8-11-21-34(30)40;20-18-14-7-3-1-5-12(14)9-10-15(18)17-11-13-6-2-4-8-16(13)19-17;19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;;/h1-25H;1-10,20H,11H2;1-10,19H;2*1-8,10,12,15H;;/q;;;;;+2;
InChIKeyOPIJODDCXRKTPO-UHFFFAOYSA-N
MW1617.33 g/mol
LogP19.61
Rot. Bonds7

About beryllium;bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-(3H-indol-1-ium-2-yl)naphthalen-1-olate;zinc

beryllium;bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-(3H-indol-1-ium-2-yl)naphthalen-1-olate;zinc (PubChem CID 159146853) has the molecular formula C101H71BeN7O4S3Zn+2 and a molecular weight of 1617.33 g/mol. Its IUPAC name is beryllium;bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-(3H-indol-1-ium-2-yl)naphthalen-1-olate;zinc.

Molecular Properties

Compound Nameberyllium;bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-(3H-indol-1-ium-2-yl)naphthalen-1-olate;zinc
PubChem CID159146853
Molecular FormulaC101H71BeN7O4S3Zn+2
Molecular Weight1617.33 g/mol
Exact Mass1614.41
IUPAC Nameberyllium;bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-(3H-indol-1-ium-2-yl)naphthalen-1-olate;zinc
SMILESOc1ccccc1C1=NC2C=CC=CC2S1.Oc1ccccc1C1=NC2C=CC=CC2S1.[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(C2=[NH+]c3ccccc3C2)ccc2ccccc12.[Zn].c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1
InChIInChI=1S/C40H25N3.C18H13NO.C17H11NOS.2C13H11NOS.Be.Zn/c1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-32-31-19-9-12-22-35(31)40(36(32)25-28)33-20-10-7-17-29(33)30-18-8-11-21-34(30)40;20-18-14-7-3-1-5-12(14)9-10-15(18)17-11-13-6-2-4-8-16(13)19-17;19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;;/h1-25H;1-10,20H,11H2;1-10,19H;2*1-8,10,12,15H;;/q;;;;;+2;
InChIKeyOPIJODDCXRKTPO-UHFFFAOYSA-N
XLogP19.61
TPSA178.08 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001617.33
LogP ≤ 519.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze beryllium;bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-(3H-indol-1-ium-2-yl)naphthalen-1-olate;zinc with MolForge

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Frequently Asked Questions

What is the IUPAC name of beryllium;bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-(3H-indol-1-ium-2-yl)naphthalen-1-olate;zinc?
The IUPAC name of beryllium;bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-(3H-indol-1-ium-2-yl)naphthalen-1-olate;zinc (CID 159146853) is beryllium;bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-(3H-indol-1-ium-2-yl)naphthalen-1-olate;zinc.
What is the SMILES notation for beryllium;bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-(3H-indol-1-ium-2-yl)naphthalen-1-olate;zinc?
The canonical SMILES for beryllium;bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-(3H-indol-1-ium-2-yl)naphthalen-1-olate;zinc is Oc1ccccc1C1=NC2C=CC=CC2S1.Oc1ccccc1C1=NC2C=CC=CC2S1.[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(C2=[NH+]c3ccccc3C2)ccc2ccccc12.[Zn].c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1.
What is the InChIKey of beryllium;bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-(3H-indol-1-ium-2-yl)naphthalen-1-olate;zinc?
The InChIKey is OPIJODDCXRKTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3.C18H13NO.C17H11NOS.2C13H11NOS.Be.Zn/c1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-32-31-19-9-12-22-35(31)40(36(32)25-28)33-20-10-7-17-29(33)30-18-8-11-21-34(30)40;20-18-14-7-3-1-5-12(14)9-10-15(18)17-11-13-6-2-4-8-16(13)19-17;19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;;/h1-25H;1-10,20H,11H2;1-10,19H;2*1-8,10,12,15H;;/q;;;;;+2;.
What are the key properties of beryllium;bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-(3H-indol-1-ium-2-yl)naphthalen-1-olate;zinc?
beryllium;bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-(3H-indol-1-ium-2-yl)naphthalen-1-olate;zinc has a molecular weight of 1617.33 g/mol, XLogP of 19.61, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for beryllium;bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-(3H-indol-1-ium-2-yl)naphthalen-1-olate;zinc is sourced from PubChem (CID 159146853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).