triberyllium;4-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(10,10-dimethylindeno[2,1-e][1,3]benzothiazol-1-ium-2-yl)phenolate;3-(6-fluoro-1,3-benzothiazol-3-ium-2-yl)-6,9,9-trimethylfluoren-2-olate

C67H52Be3FN3O3S3+6 — CID 157142517

IUPACtriberyllium;4-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(10,10-dimethylindeno[2,1-e][1,3]benzothiazol-1-ium-2-yl)phenolate;3-(6-fluoro-1,3-benzothiazol-3-ium-2-yl)-6,9,9-trimethylfluoren-2-olate
SMILESCC1(C)c2ccccc2-c2c1ccc([O-])c2-c1[nH+]c2ccccc2s1.CC1(C)c2ccccc2-c2ccc3sc(-c4ccccc4[O-])[nH+]c3c21.Cc1ccc2c(c1)-c1cc(-c3[nH+]c4ccc(F)cc4s3)c([O-])cc1C2(C)C.[Be+2].[Be+2].[Be+2]
InChIInChI=1S/C23H18FNOS.2C22H17NOS.3Be/c1-12-4-6-17-14(8-12)15-10-16(20(26)11-18(15)23(17,2)3)22-25-19-7-5-13(24)9-21(19)27-22;1-22(2)16-9-5-3-7-13(16)14-11-12-18-20(19(14)22)23-21(25-18)15-8-4-6-10-17(15)24;1-22(2)14-8-4-3-7-13(14)19-15(22)11-12-17(24)20(19)21-23-16-9-5-6-10-18(16)25-21;;;/h4-11,26H,1-3H3;2*3-12,24H,1-2H3;;;/q;;;3*+2
InChIKeyTVJKEMHZDPETPD-UHFFFAOYSA-N
MW1089.41 g/mol
LogP13.59
Rot. Bonds3

About triberyllium;4-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(10,10-dimethylindeno[2,1-e][1,3]benzothiazol-1-ium-2-yl)phenolate;3-(6-fluoro-1,3-benzothiazol-3-ium-2-yl)-6,9,9-trimethylfluoren-2-olate

triberyllium;4-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(10,10-dimethylindeno[2,1-e][1,3]benzothiazol-1-ium-2-yl)phenolate;3-(6-fluoro-1,3-benzothiazol-3-ium-2-yl)-6,9,9-trimethylfluoren-2-olate (PubChem CID 157142517) has the molecular formula C67H52Be3FN3O3S3+6 and a molecular weight of 1089.41 g/mol. Its IUPAC name is triberyllium;4-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(10,10-dimethylindeno[2,1-e][1,3]benzothiazol-1-ium-2-yl)phenolate;3-(6-fluoro-1,3-benzothiazol-3-ium-2-yl)-6,9,9-trimethylfluoren-2-olate.

Molecular Properties

Compound Nametriberyllium;4-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(10,10-dimethylindeno[2,1-e][1,3]benzothiazol-1-ium-2-yl)phenolate;3-(6-fluoro-1,3-benzothiazol-3-ium-2-yl)-6,9,9-trimethylfluoren-2-olate
PubChem CID157142517
Molecular FormulaC67H52Be3FN3O3S3+6
Molecular Weight1089.41 g/mol
Exact Mass1088.35
IUPAC Nametriberyllium;4-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(10,10-dimethylindeno[2,1-e][1,3]benzothiazol-1-ium-2-yl)phenolate;3-(6-fluoro-1,3-benzothiazol-3-ium-2-yl)-6,9,9-trimethylfluoren-2-olate
SMILESCC1(C)c2ccccc2-c2c1ccc([O-])c2-c1[nH+]c2ccccc2s1.CC1(C)c2ccccc2-c2ccc3sc(-c4ccccc4[O-])[nH+]c3c21.Cc1ccc2c(c1)-c1cc(-c3[nH+]c4ccc(F)cc4s3)c([O-])cc1C2(C)C.[Be+2].[Be+2].[Be+2]
InChIInChI=1S/C23H18FNOS.2C22H17NOS.3Be/c1-12-4-6-17-14(8-12)15-10-16(20(26)11-18(15)23(17,2)3)22-25-19-7-5-13(24)9-21(19)27-22;1-22(2)16-9-5-3-7-13(16)14-11-12-18-20(19(14)22)23-21(25-18)15-8-4-6-10-17(15)24;1-22(2)14-8-4-3-7-13(14)19-15(22)11-12-17(24)20(19)21-23-16-9-5-6-10-18(16)25-21;;;/h4-11,26H,1-3H3;2*3-12,24H,1-2H3;;;/q;;;3*+2
InChIKeyTVJKEMHZDPETPD-UHFFFAOYSA-N
XLogP13.59
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.41
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze triberyllium;4-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(10,10-dimethylindeno[2,1-e][1,3]benzothiazol-1-ium-2-yl)phenolate;3-(6-fluoro-1,3-benzothiazol-3-ium-2-yl)-6,9,9-trimethylfluoren-2-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of triberyllium;4-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(10,10-dimethylindeno[2,1-e][1,3]benzothiazol-1-ium-2-yl)phenolate;3-(6-fluoro-1,3-benzothiazol-3-ium-2-yl)-6,9,9-trimethylfluoren-2-olate?
The IUPAC name of triberyllium;4-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(10,10-dimethylindeno[2,1-e][1,3]benzothiazol-1-ium-2-yl)phenolate;3-(6-fluoro-1,3-benzothiazol-3-ium-2-yl)-6,9,9-trimethylfluoren-2-olate (CID 157142517) is triberyllium;4-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(10,10-dimethylindeno[2,1-e][1,3]benzothiazol-1-ium-2-yl)phenolate;3-(6-fluoro-1,3-benzothiazol-3-ium-2-yl)-6,9,9-trimethylfluoren-2-olate.
What is the SMILES notation for triberyllium;4-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(10,10-dimethylindeno[2,1-e][1,3]benzothiazol-1-ium-2-yl)phenolate;3-(6-fluoro-1,3-benzothiazol-3-ium-2-yl)-6,9,9-trimethylfluoren-2-olate?
The canonical SMILES for triberyllium;4-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(10,10-dimethylindeno[2,1-e][1,3]benzothiazol-1-ium-2-yl)phenolate;3-(6-fluoro-1,3-benzothiazol-3-ium-2-yl)-6,9,9-trimethylfluoren-2-olate is CC1(C)c2ccccc2-c2c1ccc([O-])c2-c1[nH+]c2ccccc2s1.CC1(C)c2ccccc2-c2ccc3sc(-c4ccccc4[O-])[nH+]c3c21.Cc1ccc2c(c1)-c1cc(-c3[nH+]c4ccc(F)cc4s3)c([O-])cc1C2(C)C.[Be+2].[Be+2].[Be+2].
What is the InChIKey of triberyllium;4-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(10,10-dimethylindeno[2,1-e][1,3]benzothiazol-1-ium-2-yl)phenolate;3-(6-fluoro-1,3-benzothiazol-3-ium-2-yl)-6,9,9-trimethylfluoren-2-olate?
The InChIKey is TVJKEMHZDPETPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNOS.2C22H17NOS.3Be/c1-12-4-6-17-14(8-12)15-10-16(20(26)11-18(15)23(17,2)3)22-25-19-7-5-13(24)9-21(19)27-22;1-22(2)16-9-5-3-7-13(16)14-11-12-18-20(19(14)22)23-21(25-18)15-8-4-6-10-17(15)24;1-22(2)14-8-4-3-7-13(14)19-15(22)11-12-17(24)20(19)21-23-16-9-5-6-10-18(16)25-21;;;/h4-11,26H,1-3H3;2*3-12,24H,1-2H3;;;/q;;;3*+2.
What are the key properties of triberyllium;4-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(10,10-dimethylindeno[2,1-e][1,3]benzothiazol-1-ium-2-yl)phenolate;3-(6-fluoro-1,3-benzothiazol-3-ium-2-yl)-6,9,9-trimethylfluoren-2-olate?
triberyllium;4-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(10,10-dimethylindeno[2,1-e][1,3]benzothiazol-1-ium-2-yl)phenolate;3-(6-fluoro-1,3-benzothiazol-3-ium-2-yl)-6,9,9-trimethylfluoren-2-olate has a molecular weight of 1089.41 g/mol, XLogP of 13.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triberyllium;4-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(10,10-dimethylindeno[2,1-e][1,3]benzothiazol-1-ium-2-yl)phenolate;3-(6-fluoro-1,3-benzothiazol-3-ium-2-yl)-6,9,9-trimethylfluoren-2-olate is sourced from PubChem (CID 157142517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).