triberyllium;bis(2-benzo[e][1,3]benzoxazol-1-ium-2-ylnaphthalen-1-olate);bis(2-(5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(3-methylbenzo[e]benzimidazol-1-ium-2-yl)naphthalen-1-olate)

C124H88Be3N8O8S2+6 — CID 157394336

IUPACtriberyllium;bis(2-benzo[e][1,3]benzoxazol-1-ium-2-ylnaphthalen-1-olate);bis(2-(5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(3-methylbenzo[e]benzimidazol-1-ium-2-yl)naphthalen-1-olate)
SMILESCc1cc2[nH+]c(-c3ccc4ccccc4c3[O-])sc2cc1C.Cc1cc2[nH+]c(-c3ccc4ccccc4c3[O-])sc2cc1C.Cn1c(-c2ccc3ccccc3c2[O-])[nH+]c2c3ccccc3ccc21.Cn1c(-c2ccc3ccccc3c2[O-])[nH+]c2c3ccccc3ccc21.[Be+2].[Be+2].[Be+2].[O-]c1c(-c2[nH+]c3c(ccc4ccccc43)o2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3c(ccc4ccccc43)o2)ccc2ccccc12
InChIInChI=1S/2C22H16N2O.2C21H13NO2.2C19H15NOS.3Be/c2*1-24-19-13-11-14-6-2-4-8-16(14)20(19)23-22(24)18-12-10-15-7-3-5-9-17(15)21(18)25;2*23-20-16-8-4-2-6-14(16)9-11-17(20)21-22-19-15-7-3-1-5-13(15)10-12-18(19)24-21;2*1-11-9-16-17(10-12(11)2)22-19(20-16)15-8-7-13-5-3-4-6-14(13)18(15)21;;;/h2*2-13,25H,1H3;2*1-12,23H;2*3-10,21H,1-2H3;;;/q;;;;;;3*+2
InChIKeyBMJULXRUUKIZLL-UHFFFAOYSA-N
MW1909.29 g/mol
LogP23.98
Rot. Bonds6

About triberyllium;bis(2-benzo[e][1,3]benzoxazol-1-ium-2-ylnaphthalen-1-olate);bis(2-(5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(3-methylbenzo[e]benzimidazol-1-ium-2-yl)naphthalen-1-olate)

triberyllium;bis(2-benzo[e][1,3]benzoxazol-1-ium-2-ylnaphthalen-1-olate);bis(2-(5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(3-methylbenzo[e]benzimidazol-1-ium-2-yl)naphthalen-1-olate) (PubChem CID 157394336) has the molecular formula C124H88Be3N8O8S2+6 and a molecular weight of 1909.29 g/mol. Its IUPAC name is triberyllium;bis(2-benzo[e][1,3]benzoxazol-1-ium-2-ylnaphthalen-1-olate);bis(2-(5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(3-methylbenzo[e]benzimidazol-1-ium-2-yl)naphthalen-1-olate).

Molecular Properties

Compound Nametriberyllium;bis(2-benzo[e][1,3]benzoxazol-1-ium-2-ylnaphthalen-1-olate);bis(2-(5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(3-methylbenzo[e]benzimidazol-1-ium-2-yl)naphthalen-1-olate)
PubChem CID157394336
Molecular FormulaC124H88Be3N8O8S2+6
Molecular Weight1909.29 g/mol
Exact Mass1907.65
IUPAC Nametriberyllium;bis(2-benzo[e][1,3]benzoxazol-1-ium-2-ylnaphthalen-1-olate);bis(2-(5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(3-methylbenzo[e]benzimidazol-1-ium-2-yl)naphthalen-1-olate)
SMILESCc1cc2[nH+]c(-c3ccc4ccccc4c3[O-])sc2cc1C.Cc1cc2[nH+]c(-c3ccc4ccccc4c3[O-])sc2cc1C.Cn1c(-c2ccc3ccccc3c2[O-])[nH+]c2c3ccccc3ccc21.Cn1c(-c2ccc3ccccc3c2[O-])[nH+]c2c3ccccc3ccc21.[Be+2].[Be+2].[Be+2].[O-]c1c(-c2[nH+]c3c(ccc4ccccc43)o2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3c(ccc4ccccc43)o2)ccc2ccccc12
InChIInChI=1S/2C22H16N2O.2C21H13NO2.2C19H15NOS.3Be/c2*1-24-19-13-11-14-6-2-4-8-16(14)20(19)23-22(24)18-12-10-15-7-3-5-9-17(15)21(18)25;2*23-20-16-8-4-2-6-14(16)9-11-17(20)21-22-19-15-7-3-1-5-13(15)10-12-18(19)24-21;2*1-11-9-16-17(10-12(11)2)22-19(20-16)15-8-7-13-5-3-4-6-14(13)18(15)21;;;/h2*2-13,25H,1H3;2*1-12,23H;2*3-10,21H,1-2H3;;;/q;;;;;;3*+2
InChIKeyBMJULXRUUKIZLL-UHFFFAOYSA-N
XLogP23.98
TPSA259.34 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001909.29
LogP ≤ 523.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze triberyllium;bis(2-benzo[e][1,3]benzoxazol-1-ium-2-ylnaphthalen-1-olate);bis(2-(5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(3-methylbenzo[e]benzimidazol-1-ium-2-yl)naphthalen-1-olate) with MolForge

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Related Compounds

1-cyclohexyl-3-propan-2-ylbenzene;1-cyclopentyl-3-propan-2-ylbenzene;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;1-(2-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-3-(trifluoromethyl)pyridine
CID 157464689
2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-yl-6-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine
CID 159430087
CID 160156765
CID 160156765
N,N-dimethyl-6-propan-2-yl-1H-benzimidazol-2-amine;N,N-dimethyl-6-propan-2-yl-1,3-benzothiazol-2-amine;N,N-dimethyl-6-propan-2-yl-1,2-benzoxazol-3-amine;N,N-dimethyl-6-propan-2-yl-1,3-benzoxazol-2-amine;2-ethyl-6-propan-2-yl-1,2,3,4-tetrahydronaphthalene;N-methyl-7-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-amine;1-methyl-6-propan-2-yl-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline;6-propan-2-yl-1,2-benzoxazol-3-amine;2-propan-2-yl-4,5,6,7-tetrahydrofuro[3,2-c]pyridine;3-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine;3-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine;2-propan-2-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 160863111
N,N-dimethyl-6-propan-2-yl-1H-benzimidazol-2-amine;N,N-dimethyl-6-propan-2-yl-1,3-benzothiazol-2-amine;N,N-dimethyl-6-propan-2-yl-1,2-benzoxazol-3-amine;N,N-dimethyl-6-propan-2-yl-1,3-benzoxazol-2-amine;1,2-dimethyl-6-propan-2-yl-1-(trifluoromethyl)-3,4-dihydroisoquinoline;1-methyl-6-propan-2-yl-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline;6-propan-2-yl-1,2-benzoxazol-3-amine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine;3-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine;2-propan-2-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 160944258
2-[1-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(1,8-naphthyridin-2-yl)-1-pyridin-2-yl-6-quinoxalin-2-yl-1,3-benzothiazol-7-yl]-1,3-benzoxazole
CID 141436872
2-[1-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-2,3-bis(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-2-imidazo[1,5-a]pyridin-6-yl-5-(1,8-naphthyridin-2-yl)-6-quinoxalin-2-ylindol-7-yl]-1,3-benzoxazole
CID 153534557
6-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;3-tert-butyl-7H-cyclopenta[b]pyridine;5-tert-butyl-1H-indene;4-tert-butyl-1H-indole;6-tert-butyl-1H-indole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-2-methyl-1H-benzimidazole;6-tert-butyl-1-methylbenzotriazole;5-tert-butyl-2-methyl-1H-indene;5-tert-butyl-1-methylindole;4-tert-butyl-3-methyl-1,2-oxazole;4-tert-butyl-1-oxidopyridin-1-ium;5-tert-butylquinoline;2,4-ditert-butyl-6-fluoropyridine
CID 157058602
CID 157059656
CID 157059656
2-[6-(1,3-Benzothiazol-2-yl)-3,8-bis(9,9-dimethylacridin-10-yl)phenanthren-1-yl]-1,3-benzothiazole;2-[6-(1,3-benzoxazol-2-yl)-3,8-bis(9,9-dimethylacridin-10-yl)phenanthren-1-yl]-1,3-benzoxazole;2-[1,6-bis(9,9-dimethylacridin-10-yl)-8-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenanthren-3-yl]-[1,3]oxazolo[5,4-b]pyridine;10-[6-(9,9-dimethylacridin-10-yl)-3,8-bis(1-phenylbenzimidazol-2-yl)phenanthren-1-yl]-9,9-dimethylacridine
CID 157063066
2-(1H-benzimidazol-2-yl)-5-(diethylamino)-3-methylphenol;2-(1H-benzimidazol-2-yl)-5-methylaniline;2-(1H-benzimidazol-2-yl)-5-methylphenol;2-(1,3-benzothiazol-2-yl)-5-methylphenol;2-(1,3-benzoxazol-2-yl)-5-methylphenol
CID 157081567
Beryllium;dizinc;2-(1,3-benzothiazol-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)benzenethiolate);2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;2-isoquinolin-1-ylbenzenethiolate;2-(1-phenylbenzimidazol-2-yl)phenol;quinolin-1-ium-8-olate;ZINC
CID 157094102

Frequently Asked Questions

What is the IUPAC name of triberyllium;bis(2-benzo[e][1,3]benzoxazol-1-ium-2-ylnaphthalen-1-olate);bis(2-(5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(3-methylbenzo[e]benzimidazol-1-ium-2-yl)naphthalen-1-olate)?
The IUPAC name of triberyllium;bis(2-benzo[e][1,3]benzoxazol-1-ium-2-ylnaphthalen-1-olate);bis(2-(5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(3-methylbenzo[e]benzimidazol-1-ium-2-yl)naphthalen-1-olate) (CID 157394336) is triberyllium;bis(2-benzo[e][1,3]benzoxazol-1-ium-2-ylnaphthalen-1-olate);bis(2-(5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(3-methylbenzo[e]benzimidazol-1-ium-2-yl)naphthalen-1-olate).
What is the SMILES notation for triberyllium;bis(2-benzo[e][1,3]benzoxazol-1-ium-2-ylnaphthalen-1-olate);bis(2-(5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(3-methylbenzo[e]benzimidazol-1-ium-2-yl)naphthalen-1-olate)?
The canonical SMILES for triberyllium;bis(2-benzo[e][1,3]benzoxazol-1-ium-2-ylnaphthalen-1-olate);bis(2-(5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(3-methylbenzo[e]benzimidazol-1-ium-2-yl)naphthalen-1-olate) is Cc1cc2[nH+]c(-c3ccc4ccccc4c3[O-])sc2cc1C.Cc1cc2[nH+]c(-c3ccc4ccccc4c3[O-])sc2cc1C.Cn1c(-c2ccc3ccccc3c2[O-])[nH+]c2c3ccccc3ccc21.Cn1c(-c2ccc3ccccc3c2[O-])[nH+]c2c3ccccc3ccc21.[Be+2].[Be+2].[Be+2].[O-]c1c(-c2[nH+]c3c(ccc4ccccc43)o2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3c(ccc4ccccc43)o2)ccc2ccccc12.
What is the InChIKey of triberyllium;bis(2-benzo[e][1,3]benzoxazol-1-ium-2-ylnaphthalen-1-olate);bis(2-(5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(3-methylbenzo[e]benzimidazol-1-ium-2-yl)naphthalen-1-olate)?
The InChIKey is BMJULXRUUKIZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H16N2O.2C21H13NO2.2C19H15NOS.3Be/c2*1-24-19-13-11-14-6-2-4-8-16(14)20(19)23-22(24)18-12-10-15-7-3-5-9-17(15)21(18)25;2*23-20-16-8-4-2-6-14(16)9-11-17(20)21-22-19-15-7-3-1-5-13(15)10-12-18(19)24-21;2*1-11-9-16-17(10-12(11)2)22-19(20-16)15-8-7-13-5-3-4-6-14(13)18(15)21;;;/h2*2-13,25H,1H3;2*1-12,23H;2*3-10,21H,1-2H3;;;/q;;;;;;3*+2.
What are the key properties of triberyllium;bis(2-benzo[e][1,3]benzoxazol-1-ium-2-ylnaphthalen-1-olate);bis(2-(5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(3-methylbenzo[e]benzimidazol-1-ium-2-yl)naphthalen-1-olate)?
triberyllium;bis(2-benzo[e][1,3]benzoxazol-1-ium-2-ylnaphthalen-1-olate);bis(2-(5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(3-methylbenzo[e]benzimidazol-1-ium-2-yl)naphthalen-1-olate) has a molecular weight of 1909.29 g/mol, XLogP of 23.98, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for triberyllium;bis(2-benzo[e][1,3]benzoxazol-1-ium-2-ylnaphthalen-1-olate);bis(2-(5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(3-methylbenzo[e]benzimidazol-1-ium-2-yl)naphthalen-1-olate) is sourced from PubChem (CID 157394336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).