triberyllium;2-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(1,3-benzothiazol-3-ium-2-yl)-7,9,9-trimethylfluoren-3-olate;2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate

C76H61Be3N3O3S3+6 — CID 157116410

IUPACtriberyllium;2-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(1,3-benzothiazol-3-ium-2-yl)-7,9,9-trimethylfluoren-3-olate;2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate
SMILESCC1(C)c2ccccc2-c2cc([O-])c(-c3[nH+]c4cc5c(cc4s3)C(C)(C)c3ccccc3-5)cc21.CC1(C)c2ccccc2-c2cc([O-])c(-c3[nH+]c4ccccc4s3)cc21.Cc1ccc2c(c1)C(C)(C)c1cc(-c3[nH+]c4ccccc4s3)c([O-])cc1-2.[Be+2].[Be+2].[Be+2]
InChIInChI=1S/C31H25NOS.C23H19NOS.C22H17NOS.3Be/c1-30(2)23-12-8-6-10-18(23)20-15-27(33)21(13-24(20)30)29-32-26-14-19-17-9-5-7-11-22(17)31(3,4)25(19)16-28(26)34-29;1-13-8-9-14-15-12-20(25)16(11-18(15)23(2,3)17(14)10-13)22-24-19-6-4-5-7-21(19)26-22;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;;;/h5-16,33H,1-4H3;4-12,25H,1-3H3;3-12,24H,1-2H3;;;/q;;;3*+2
InChIKeyDDHGKUDKXMZBCI-UHFFFAOYSA-N
MW1187.58 g/mol
LogP15.76
Rot. Bonds3

About triberyllium;2-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(1,3-benzothiazol-3-ium-2-yl)-7,9,9-trimethylfluoren-3-olate;2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate

triberyllium;2-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(1,3-benzothiazol-3-ium-2-yl)-7,9,9-trimethylfluoren-3-olate;2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate (PubChem CID 157116410) has the molecular formula C76H61Be3N3O3S3+6 and a molecular weight of 1187.58 g/mol. Its IUPAC name is triberyllium;2-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(1,3-benzothiazol-3-ium-2-yl)-7,9,9-trimethylfluoren-3-olate;2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate.

Molecular Properties

Compound Nametriberyllium;2-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(1,3-benzothiazol-3-ium-2-yl)-7,9,9-trimethylfluoren-3-olate;2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate
PubChem CID157116410
Molecular FormulaC76H61Be3N3O3S3+6
Molecular Weight1187.58 g/mol
Exact Mass1186.42
IUPAC Nametriberyllium;2-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(1,3-benzothiazol-3-ium-2-yl)-7,9,9-trimethylfluoren-3-olate;2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate
SMILESCC1(C)c2ccccc2-c2cc([O-])c(-c3[nH+]c4cc5c(cc4s3)C(C)(C)c3ccccc3-5)cc21.CC1(C)c2ccccc2-c2cc([O-])c(-c3[nH+]c4ccccc4s3)cc21.Cc1ccc2c(c1)C(C)(C)c1cc(-c3[nH+]c4ccccc4s3)c([O-])cc1-2.[Be+2].[Be+2].[Be+2]
InChIInChI=1S/C31H25NOS.C23H19NOS.C22H17NOS.3Be/c1-30(2)23-12-8-6-10-18(23)20-15-27(33)21(13-24(20)30)29-32-26-14-19-17-9-5-7-11-22(17)31(3,4)25(19)16-28(26)34-29;1-13-8-9-14-15-12-20(25)16(11-18(15)23(2,3)17(14)10-13)22-24-19-6-4-5-7-21(19)26-22;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;;;/h5-16,33H,1-4H3;4-12,25H,1-3H3;3-12,24H,1-2H3;;;/q;;;3*+2
InChIKeyDDHGKUDKXMZBCI-UHFFFAOYSA-N
XLogP15.76
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.58
LogP ≤ 515.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze triberyllium;2-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(1,3-benzothiazol-3-ium-2-yl)-7,9,9-trimethylfluoren-3-olate;2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of triberyllium;2-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(1,3-benzothiazol-3-ium-2-yl)-7,9,9-trimethylfluoren-3-olate;2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate?
The IUPAC name of triberyllium;2-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(1,3-benzothiazol-3-ium-2-yl)-7,9,9-trimethylfluoren-3-olate;2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate (CID 157116410) is triberyllium;2-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(1,3-benzothiazol-3-ium-2-yl)-7,9,9-trimethylfluoren-3-olate;2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate.
What is the SMILES notation for triberyllium;2-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(1,3-benzothiazol-3-ium-2-yl)-7,9,9-trimethylfluoren-3-olate;2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate?
The canonical SMILES for triberyllium;2-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(1,3-benzothiazol-3-ium-2-yl)-7,9,9-trimethylfluoren-3-olate;2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate is CC1(C)c2ccccc2-c2cc([O-])c(-c3[nH+]c4cc5c(cc4s3)C(C)(C)c3ccccc3-5)cc21.CC1(C)c2ccccc2-c2cc([O-])c(-c3[nH+]c4ccccc4s3)cc21.Cc1ccc2c(c1)C(C)(C)c1cc(-c3[nH+]c4ccccc4s3)c([O-])cc1-2.[Be+2].[Be+2].[Be+2].
What is the InChIKey of triberyllium;2-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(1,3-benzothiazol-3-ium-2-yl)-7,9,9-trimethylfluoren-3-olate;2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate?
The InChIKey is DDHGKUDKXMZBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NOS.C23H19NOS.C22H17NOS.3Be/c1-30(2)23-12-8-6-10-18(23)20-15-27(33)21(13-24(20)30)29-32-26-14-19-17-9-5-7-11-22(17)31(3,4)25(19)16-28(26)34-29;1-13-8-9-14-15-12-20(25)16(11-18(15)23(2,3)17(14)10-13)22-24-19-6-4-5-7-21(19)26-22;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;;;/h5-16,33H,1-4H3;4-12,25H,1-3H3;3-12,24H,1-2H3;;;/q;;;3*+2.
What are the key properties of triberyllium;2-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(1,3-benzothiazol-3-ium-2-yl)-7,9,9-trimethylfluoren-3-olate;2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate?
triberyllium;2-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(1,3-benzothiazol-3-ium-2-yl)-7,9,9-trimethylfluoren-3-olate;2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate has a molecular weight of 1187.58 g/mol, XLogP of 15.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triberyllium;2-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate;2-(1,3-benzothiazol-3-ium-2-yl)-7,9,9-trimethylfluoren-3-olate;2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-3-olate is sourced from PubChem (CID 157116410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).