triberyllium;3-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;9,9-dimethyl-2-(6-naphthalen-1-yl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate;9,9-dimethyl-2-(6-phenyl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate

C82H61Be3N3O3S3+6 — CID 157489966

IUPACtriberyllium;3-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;9,9-dimethyl-2-(6-naphthalen-1-yl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate;9,9-dimethyl-2-(6-phenyl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate
SMILESCC1(C)c2ccccc2-c2cc(-c3[nH+]c4ccccc4s3)c([O-])cc21.CC1(C)c2ccccc2-c2cc([O-])c(-c3[nH+]c4ccc(-c5cccc6ccccc56)cc4s3)cc21.CC1(C)c2ccccc2-c2cc([O-])c(-c3[nH+]c4ccc(-c5ccccc5)cc4s3)cc21.[Be+2].[Be+2].[Be+2]
InChIInChI=1S/C32H23NOS.C28H21NOS.C22H17NOS.3Be/c1-32(2)26-13-6-5-11-23(26)24-18-29(34)25(17-27(24)32)31-33-28-15-14-20(16-30(28)35-31)22-12-7-9-19-8-3-4-10-21(19)22;1-28(2)22-11-7-6-10-19(22)20-16-25(30)21(15-23(20)28)27-29-24-13-12-18(14-26(24)31-27)17-8-4-3-5-9-17;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;;;/h3-18,34H,1-2H3;3-16,30H,1-2H3;3-12,24H,1-2H3;;;/q;;;3*+2
InChIKeyIWFYRRYEJKLCES-UHFFFAOYSA-N
MW1259.64 g/mol
LogP17.63
Rot. Bonds5

About triberyllium;3-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;9,9-dimethyl-2-(6-naphthalen-1-yl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate;9,9-dimethyl-2-(6-phenyl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate

triberyllium;3-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;9,9-dimethyl-2-(6-naphthalen-1-yl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate;9,9-dimethyl-2-(6-phenyl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate (PubChem CID 157489966) has the molecular formula C82H61Be3N3O3S3+6 and a molecular weight of 1259.64 g/mol. Its IUPAC name is triberyllium;3-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;9,9-dimethyl-2-(6-naphthalen-1-yl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate;9,9-dimethyl-2-(6-phenyl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate.

Molecular Properties

Compound Nametriberyllium;3-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;9,9-dimethyl-2-(6-naphthalen-1-yl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate;9,9-dimethyl-2-(6-phenyl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate
PubChem CID157489966
Molecular FormulaC82H61Be3N3O3S3+6
Molecular Weight1259.64 g/mol
Exact Mass1258.42
IUPAC Nametriberyllium;3-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;9,9-dimethyl-2-(6-naphthalen-1-yl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate;9,9-dimethyl-2-(6-phenyl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate
SMILESCC1(C)c2ccccc2-c2cc(-c3[nH+]c4ccccc4s3)c([O-])cc21.CC1(C)c2ccccc2-c2cc([O-])c(-c3[nH+]c4ccc(-c5cccc6ccccc56)cc4s3)cc21.CC1(C)c2ccccc2-c2cc([O-])c(-c3[nH+]c4ccc(-c5ccccc5)cc4s3)cc21.[Be+2].[Be+2].[Be+2]
InChIInChI=1S/C32H23NOS.C28H21NOS.C22H17NOS.3Be/c1-32(2)26-13-6-5-11-23(26)24-18-29(34)25(17-27(24)32)31-33-28-15-14-20(16-30(28)35-31)22-12-7-9-19-8-3-4-10-21(19)22;1-28(2)22-11-7-6-10-19(22)20-16-25(30)21(15-23(20)28)27-29-24-13-12-18(14-26(24)31-27)17-8-4-3-5-9-17;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;;;/h3-18,34H,1-2H3;3-16,30H,1-2H3;3-12,24H,1-2H3;;;/q;;;3*+2
InChIKeyIWFYRRYEJKLCES-UHFFFAOYSA-N
XLogP17.63
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001259.64
LogP ≤ 517.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze triberyllium;3-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;9,9-dimethyl-2-(6-naphthalen-1-yl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate;9,9-dimethyl-2-(6-phenyl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of triberyllium;3-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;9,9-dimethyl-2-(6-naphthalen-1-yl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate;9,9-dimethyl-2-(6-phenyl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate?
The IUPAC name of triberyllium;3-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;9,9-dimethyl-2-(6-naphthalen-1-yl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate;9,9-dimethyl-2-(6-phenyl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate (CID 157489966) is triberyllium;3-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;9,9-dimethyl-2-(6-naphthalen-1-yl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate;9,9-dimethyl-2-(6-phenyl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate.
What is the SMILES notation for triberyllium;3-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;9,9-dimethyl-2-(6-naphthalen-1-yl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate;9,9-dimethyl-2-(6-phenyl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate?
The canonical SMILES for triberyllium;3-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;9,9-dimethyl-2-(6-naphthalen-1-yl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate;9,9-dimethyl-2-(6-phenyl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate is CC1(C)c2ccccc2-c2cc(-c3[nH+]c4ccccc4s3)c([O-])cc21.CC1(C)c2ccccc2-c2cc([O-])c(-c3[nH+]c4ccc(-c5cccc6ccccc56)cc4s3)cc21.CC1(C)c2ccccc2-c2cc([O-])c(-c3[nH+]c4ccc(-c5ccccc5)cc4s3)cc21.[Be+2].[Be+2].[Be+2].
What is the InChIKey of triberyllium;3-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;9,9-dimethyl-2-(6-naphthalen-1-yl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate;9,9-dimethyl-2-(6-phenyl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate?
The InChIKey is IWFYRRYEJKLCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23NOS.C28H21NOS.C22H17NOS.3Be/c1-32(2)26-13-6-5-11-23(26)24-18-29(34)25(17-27(24)32)31-33-28-15-14-20(16-30(28)35-31)22-12-7-9-19-8-3-4-10-21(19)22;1-28(2)22-11-7-6-10-19(22)20-16-25(30)21(15-23(20)28)27-29-24-13-12-18(14-26(24)31-27)17-8-4-3-5-9-17;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;;;/h3-18,34H,1-2H3;3-16,30H,1-2H3;3-12,24H,1-2H3;;;/q;;;3*+2.
What are the key properties of triberyllium;3-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;9,9-dimethyl-2-(6-naphthalen-1-yl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate;9,9-dimethyl-2-(6-phenyl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate?
triberyllium;3-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;9,9-dimethyl-2-(6-naphthalen-1-yl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate;9,9-dimethyl-2-(6-phenyl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate has a molecular weight of 1259.64 g/mol, XLogP of 17.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triberyllium;3-(1,3-benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-2-olate;9,9-dimethyl-2-(6-naphthalen-1-yl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate;9,9-dimethyl-2-(6-phenyl-1,3-benzothiazol-3-ium-2-yl)fluoren-3-olate is sourced from PubChem (CID 157489966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).