beryllium;2-(1,3-benzothiazol-3-ium-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenolate

C62H46BeN2O2S2+2 — CID 140815318

IUPACberyllium;2-(1,3-benzothiazol-3-ium-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenolate
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccc([O-])c(-c5[nH+]c6ccccc6s5)c4)cc3)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc([O-])c(-c4[nH+]c5ccccc5s4)c3)cc21.[Be+2]
InChIInChI=1S/C34H25NOS.C28H21NOS.Be/c1-34(2)28-8-4-3-7-25(28)26-17-15-24(20-29(26)34)22-13-11-21(12-14-22)23-16-18-31(36)27(19-23)33-35-30-9-5-6-10-32(30)37-33;1-28(2)22-8-4-3-7-19(22)20-13-11-18(16-23(20)28)17-12-14-25(30)21(15-17)27-29-24-9-5-6-10-26(24)31-27;/h3-20,36H,1-2H3;3-16,30H,1-2H3;/q;;+2
InChIKeySIGPEUGUKYIZNI-UHFFFAOYSA-N
MW924.21 g/mol
LogP14.14
Rot. Bonds5

About beryllium;2-(1,3-benzothiazol-3-ium-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenolate

beryllium;2-(1,3-benzothiazol-3-ium-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenolate (PubChem CID 140815318) has the molecular formula C62H46BeN2O2S2+2 and a molecular weight of 924.21 g/mol. Its IUPAC name is beryllium;2-(1,3-benzothiazol-3-ium-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenolate.

Molecular Properties

Compound Nameberyllium;2-(1,3-benzothiazol-3-ium-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenolate
PubChem CID140815318
Molecular FormulaC62H46BeN2O2S2+2
Molecular Weight924.21 g/mol
Exact Mass923.31
IUPAC Nameberyllium;2-(1,3-benzothiazol-3-ium-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenolate
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccc([O-])c(-c5[nH+]c6ccccc6s5)c4)cc3)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc([O-])c(-c4[nH+]c5ccccc5s4)c3)cc21.[Be+2]
InChIInChI=1S/C34H25NOS.C28H21NOS.Be/c1-34(2)28-8-4-3-7-25(28)26-17-15-24(20-29(26)34)22-13-11-21(12-14-22)23-16-18-31(36)27(19-23)33-35-30-9-5-6-10-32(30)37-33;1-28(2)22-8-4-3-7-19(22)20-13-11-18(16-23(20)28)17-12-14-25(30)21(15-17)27-29-24-9-5-6-10-26(24)31-27;/h3-20,36H,1-2H3;3-16,30H,1-2H3;/q;;+2
InChIKeySIGPEUGUKYIZNI-UHFFFAOYSA-N
XLogP14.14
TPSA74.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.21
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze beryllium;2-(1,3-benzothiazol-3-ium-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenolate with MolForge

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Related Compounds

beryllium 2-(9,9-dimethylindeno[1,2-f][1,3]benzothiazol-3-ium-2-yl)-9,9-dimethylfluoren-1-olate
CID 58028765
3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503
2-[3,5-bis[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 101336380
2,7-bis[3,5-bis[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9,9-dimethylfluorene
CID 58881238
2-(9,9-dimethylfluoren-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]thiophene
CID 155449285
10-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylacridine
CID 155244755
6,6,12,12-tetramethyl-2-(4-methylphenyl)indeno[1,2-b]fluorene
CID 144585061
CID 143619792
CID 143619792
2-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-9,9-dimethylfluorene
CID 59133445
2-[6-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-2-yl]-9,9-dimethylfluorene
CID 58351434
[4-(9,9-dimethylfluoren-2-yl)phenyl]boronic acid
CID 59691054
2-(9,9-dimethylfluoren-2-yl)-6-[7-[7-[6-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyridine
CID 58881225

Frequently Asked Questions

What is the IUPAC name of beryllium;2-(1,3-benzothiazol-3-ium-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenolate?
The IUPAC name of beryllium;2-(1,3-benzothiazol-3-ium-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenolate (CID 140815318) is beryllium;2-(1,3-benzothiazol-3-ium-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenolate.
What is the SMILES notation for beryllium;2-(1,3-benzothiazol-3-ium-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenolate?
The canonical SMILES for beryllium;2-(1,3-benzothiazol-3-ium-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenolate is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4ccc([O-])c(-c5[nH+]c6ccccc6s5)c4)cc3)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc([O-])c(-c4[nH+]c5ccccc5s4)c3)cc21.[Be+2].
What is the InChIKey of beryllium;2-(1,3-benzothiazol-3-ium-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenolate?
The InChIKey is SIGPEUGUKYIZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25NOS.C28H21NOS.Be/c1-34(2)28-8-4-3-7-25(28)26-17-15-24(20-29(26)34)22-13-11-21(12-14-22)23-16-18-31(36)27(19-23)33-35-30-9-5-6-10-32(30)37-33;1-28(2)22-8-4-3-7-19(22)20-13-11-18(16-23(20)28)17-12-14-25(30)21(15-17)27-29-24-9-5-6-10-26(24)31-27;/h3-20,36H,1-2H3;3-16,30H,1-2H3;/q;;+2.
What are the key properties of beryllium;2-(1,3-benzothiazol-3-ium-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenolate?
beryllium;2-(1,3-benzothiazol-3-ium-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenolate has a molecular weight of 924.21 g/mol, XLogP of 14.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for beryllium;2-(1,3-benzothiazol-3-ium-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenolate is sourced from PubChem (CID 140815318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).