beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenylindolo[3,2-c]carbazole

C73H47BeN7O2S2+2 — CID 159863091

IUPACberyllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenylindolo[3,2-c]carbazole
SMILES[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)n2)cc1
InChIInChI=1S/C39H25N5.2C17H11NOS.Be/c1-4-14-26(15-5-1)37-40-38(27-16-6-2-7-17-27)42-39(41-37)44-33-23-13-11-21-31(33)35-34(44)25-24-30-29-20-10-12-22-32(29)43(36(30)35)28-18-8-3-9-19-28;2*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;/h1-25H;2*1-10,19H;/q;;;+2
InChIKeyNRJXTSYYIBKOJQ-UHFFFAOYSA-N
MW1127.37 g/mol
LogP16.24
Rot. Bonds6

About beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenylindolo[3,2-c]carbazole

beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenylindolo[3,2-c]carbazole (PubChem CID 159863091) has the molecular formula C73H47BeN7O2S2+2 and a molecular weight of 1127.37 g/mol. Its IUPAC name is beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenylindolo[3,2-c]carbazole.

Molecular Properties

Compound Nameberyllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenylindolo[3,2-c]carbazole
PubChem CID159863091
Molecular FormulaC73H47BeN7O2S2+2
Molecular Weight1127.37 g/mol
Exact Mass1126.33
IUPAC Nameberyllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenylindolo[3,2-c]carbazole
SMILES[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)n2)cc1
InChIInChI=1S/C39H25N5.2C17H11NOS.Be/c1-4-14-26(15-5-1)37-40-38(27-16-6-2-7-17-27)42-39(41-37)44-33-23-13-11-21-31(33)35-34(44)25-24-30-29-20-10-12-22-32(29)43(36(30)35)28-18-8-3-9-19-28;2*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;/h1-25H;2*1-10,19H;/q;;;+2
InChIKeyNRJXTSYYIBKOJQ-UHFFFAOYSA-N
XLogP16.24
TPSA122.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.37
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

CID 157051001
CID 157051001
beryllium;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;bis(2-(1,3-benzothiazol-2-yl)phenol);2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-(3H-indol-1-ium-2-yl)naphthalen-1-olate;zinc
CID 157081590
Beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole;ZINC
CID 157113939
beryllium;bis(2-(3a,7a-dihydro-1,3-benzothiazol-2-yl)phenol);2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;12-(2,6-diphenyl-4-pyridinyl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-(3H-indol-1-ium-2-yl)naphthalen-1-olate;zinc
CID 157412559
beryllium;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;bis(2-(1,3-benzothiazol-2-yl)phenol);12-(2,6-diphenyl-4-pyridinyl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-(3H-indol-1-ium-2-yl)naphthalen-1-olate;zinc
CID 157802989
beryllium;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;12-(2,6-diphenyl-4-pyridinyl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-(3H-indol-1-ium-2-yl)naphthalen-1-olate;6,6'-spirobi[12H-indolo[1,2-c][1,3]benzoxazin-7-ium]
CID 157996686
CID 158165492
CID 158165492
Beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylindolo[3,2-b]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylindolo[3,2-c]carbazole;4-triphenylen-2-yldibenzothiophene
CID 158400497
Beryllium;bis(3-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate);2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;methane;9-(4-methylphenyl)-9-(9-phenylcarbazol-3-yl)fluorene-3-carbonitrile
CID 158475325
Beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);12-(2,6-diphenyl-4-pyridinyl)-16-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;ZINC
CID 158569544
Beryllium;3-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-ol;3-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2,4-diphenyl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine;9-(4-methylphenyl)-9-(9-phenylcarbazol-3-yl)fluorene-3-carbonitrile
CID 158683724
Beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);3-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 158843969

Frequently Asked Questions

What is the IUPAC name of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenylindolo[3,2-c]carbazole?
The IUPAC name of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenylindolo[3,2-c]carbazole (CID 159863091) is beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenylindolo[3,2-c]carbazole.
What is the SMILES notation for beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenylindolo[3,2-c]carbazole?
The canonical SMILES for beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenylindolo[3,2-c]carbazole is [Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)n2)cc1.
What is the InChIKey of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenylindolo[3,2-c]carbazole?
The InChIKey is NRJXTSYYIBKOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N5.2C17H11NOS.Be/c1-4-14-26(15-5-1)37-40-38(27-16-6-2-7-17-27)42-39(41-37)44-33-23-13-11-21-31(33)35-34(44)25-24-30-29-20-10-12-22-32(29)43(36(30)35)28-18-8-3-9-19-28;2*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;/h1-25H;2*1-10,19H;/q;;;+2.
What are the key properties of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenylindolo[3,2-c]carbazole?
beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenylindolo[3,2-c]carbazole has a molecular weight of 1127.37 g/mol, XLogP of 16.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenylindolo[3,2-c]carbazole is sourced from PubChem (CID 159863091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).