beryllium;2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-3-ol;3-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-2-ol;1-(10,10-dimethylindeno[1,2-g][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;zinc

C75H59BeN3O3S3Zn2+2 — CID 157468747

IUPACberyllium;2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-3-ol;3-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-2-ol;1-(10,10-dimethylindeno[1,2-g][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;zinc
SMILESCC1(C)c2ccccc2-c2cc(-c3nc4ccccc4s3)c(O)cc21.CC1(C)c2ccccc2-c2cc(O)c(-c3nc4ccccc4s3)cc21.CC1(C)c2ccccc2-c2ccc([O-])c(-c3[nH+]c4ccc5c(c4s3)C(C)(C)c3ccccc3-5)c21.[Be+2].[Zn].[Zn]
InChIInChI=1S/C31H25NOS.2C22H17NOS.Be.2Zn/c1-30(2)21-11-7-5-9-17(21)19-14-16-24(33)25(26(19)30)29-32-23-15-13-20-18-10-6-8-12-22(18)31(3,4)27(20)28(23)34-29;1-22(2)16-8-4-3-7-13(16)14-12-19(24)15(11-17(14)22)21-23-18-9-5-6-10-20(18)25-21;1-22(2)16-8-4-3-7-13(16)14-11-15(19(24)12-17(14)22)21-23-18-9-5-6-10-20(18)25-21;;;/h5-16,33H,1-4H3;2*3-12,24H,1-2H3;;;/q;;;+2;;
InChIKeyRZKSWEMDQCLKFN-UHFFFAOYSA-N
MW1286.31 g/mol
LogP18.63
Rot. Bonds3

About beryllium;2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-3-ol;3-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-2-ol;1-(10,10-dimethylindeno[1,2-g][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;zinc

beryllium;2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-3-ol;3-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-2-ol;1-(10,10-dimethylindeno[1,2-g][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;zinc (PubChem CID 157468747) has the molecular formula C75H59BeN3O3S3Zn2+2 and a molecular weight of 1286.31 g/mol. Its IUPAC name is beryllium;2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-3-ol;3-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-2-ol;1-(10,10-dimethylindeno[1,2-g][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;zinc.

Molecular Properties

Compound Nameberyllium;2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-3-ol;3-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-2-ol;1-(10,10-dimethylindeno[1,2-g][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;zinc
PubChem CID157468747
Molecular FormulaC75H59BeN3O3S3Zn2+2
Molecular Weight1286.31 g/mol
Exact Mass1282.24
IUPAC Nameberyllium;2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-3-ol;3-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-2-ol;1-(10,10-dimethylindeno[1,2-g][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;zinc
SMILESCC1(C)c2ccccc2-c2cc(-c3nc4ccccc4s3)c(O)cc21.CC1(C)c2ccccc2-c2cc(O)c(-c3nc4ccccc4s3)cc21.CC1(C)c2ccccc2-c2ccc([O-])c(-c3[nH+]c4ccc5c(c4s3)C(C)(C)c3ccccc3-5)c21.[Be+2].[Zn].[Zn]
InChIInChI=1S/C31H25NOS.2C22H17NOS.Be.2Zn/c1-30(2)21-11-7-5-9-17(21)19-14-16-24(33)25(26(19)30)29-32-23-15-13-20-18-10-6-8-12-22(18)31(3,4)27(20)28(23)34-29;1-22(2)16-8-4-3-7-13(16)14-12-19(24)15(11-17(14)22)21-23-18-9-5-6-10-20(18)25-21;1-22(2)16-8-4-3-7-13(16)14-11-15(19(24)12-17(14)22)21-23-18-9-5-6-10-20(18)25-21;;;/h5-16,33H,1-4H3;2*3-12,24H,1-2H3;;;/q;;;+2;;
InChIKeyRZKSWEMDQCLKFN-UHFFFAOYSA-N
XLogP18.63
TPSA103.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001286.31
LogP ≤ 518.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze beryllium;2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-3-ol;3-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-2-ol;1-(10,10-dimethylindeno[1,2-g][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;zinc with MolForge

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Frequently Asked Questions

What is the IUPAC name of beryllium;2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-3-ol;3-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-2-ol;1-(10,10-dimethylindeno[1,2-g][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;zinc?
The IUPAC name of beryllium;2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-3-ol;3-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-2-ol;1-(10,10-dimethylindeno[1,2-g][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;zinc (CID 157468747) is beryllium;2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-3-ol;3-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-2-ol;1-(10,10-dimethylindeno[1,2-g][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;zinc.
What is the SMILES notation for beryllium;2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-3-ol;3-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-2-ol;1-(10,10-dimethylindeno[1,2-g][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;zinc?
The canonical SMILES for beryllium;2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-3-ol;3-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-2-ol;1-(10,10-dimethylindeno[1,2-g][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;zinc is CC1(C)c2ccccc2-c2cc(-c3nc4ccccc4s3)c(O)cc21.CC1(C)c2ccccc2-c2cc(O)c(-c3nc4ccccc4s3)cc21.CC1(C)c2ccccc2-c2ccc([O-])c(-c3[nH+]c4ccc5c(c4s3)C(C)(C)c3ccccc3-5)c21.[Be+2].[Zn].[Zn].
What is the InChIKey of beryllium;2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-3-ol;3-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-2-ol;1-(10,10-dimethylindeno[1,2-g][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;zinc?
The InChIKey is RZKSWEMDQCLKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NOS.2C22H17NOS.Be.2Zn/c1-30(2)21-11-7-5-9-17(21)19-14-16-24(33)25(26(19)30)29-32-23-15-13-20-18-10-6-8-12-22(18)31(3,4)27(20)28(23)34-29;1-22(2)16-8-4-3-7-13(16)14-12-19(24)15(11-17(14)22)21-23-18-9-5-6-10-20(18)25-21;1-22(2)16-8-4-3-7-13(16)14-11-15(19(24)12-17(14)22)21-23-18-9-5-6-10-20(18)25-21;;;/h5-16,33H,1-4H3;2*3-12,24H,1-2H3;;;/q;;;+2;;.
What are the key properties of beryllium;2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-3-ol;3-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-2-ol;1-(10,10-dimethylindeno[1,2-g][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;zinc?
beryllium;2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-3-ol;3-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-2-ol;1-(10,10-dimethylindeno[1,2-g][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;zinc has a molecular weight of 1286.31 g/mol, XLogP of 18.63, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for beryllium;2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-3-ol;3-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-2-ol;1-(10,10-dimethylindeno[1,2-g][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;zinc is sourced from PubChem (CID 157468747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).