1,3-benzothiazole;1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;dibenzofuran;dibenzothiophene;dimethylphosphorylmethane;1-methylbenzimidazole;9-methylcarbazole;1-methylimidazole;1,5-naphthyridine;1,8-naphthyridine;1,3,4-oxadiazole;1,3-oxazole;1,10-phenanthroline;4-phenyl-1,2,4-triazole;propan-2-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;1,3,5-triazine;trimethylborane

C180H162B2F4N33O5PS2 — CID 161306996

About 1,3-benzothiazole;1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;dibenzofuran;dibenzothiophene;dimethylphosphorylmethane;1-methylbenzimidazole;9-methylcarbazole;1-methylimidazole;1,5-naphthyridine;1,8-naphthyridine;1,3,4-oxadiazole;1,3-oxazole;1,10-phenanthroline;4-phenyl-1,2,4-triazole;propan-2-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;1,3,5-triazine;trimethylborane

1,3-benzothiazole;1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;dibenzofuran;dibenzothiophene;dimethylphosphorylmethane;1-methylbenzimidazole;9-methylcarbazole;1-methylimidazole;1,5-naphthyridine;1,8-naphthyridine;1,3,4-oxadiazole;1,3-oxazole;1,10-phenanthroline;4-phenyl-1,2,4-triazole;propan-2-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;1,3,5-triazine;trimethylborane (PubChem CID 161306996) has the molecular formula C180H162B2F4N33O5PS2 and a molecular weight of 3060.23 g/mol. Its IUPAC name is 1,3-benzothiazole;1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;dibenzofuran;dibenzothiophene;dimethylphosphorylmethane;1-methylbenzimidazole;9-methylcarbazole;1-methylimidazole;1,5-naphthyridine;1,8-naphthyridine;1,3,4-oxadiazole;1,3-oxazole;1,10-phenanthroline;4-phenyl-1,2,4-triazole;propan-2-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;1,3,5-triazine;trimethylborane.

Molecular Properties

• Compound Name: 1,3-benzothiazole;1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;dibenzofuran;dibenzothiophene;dimethylphosphorylmethane;1-methylbenzimidazole;9-methylcarbazole;1-methylimidazole;1,5-naphthyridine;1,8-naphthyridine;1,3,4-oxadiazole;1,3-oxazole;1,10-phenanthroline;4-phenyl-1,2,4-triazole;propan-2-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;1,3,5-triazine;trimethylborane
• PubChem CID: 161306996
• Molecular Formula: C180H162B2F4N33O5PS2
• Molecular Weight: 3060.23 g/mol
• Exact Mass: 3058.27
• IUPAC Name: 1,3-benzothiazole;1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;dibenzofuran;dibenzothiophene;dimethylphosphorylmethane;1-methylbenzimidazole;9-methylcarbazole;1-methylimidazole;1,5-naphthyridine;1,8-naphthyridine;1,3,4-oxadiazole;1,3-oxazole;1,10-phenanthroline;4-phenyl-1,2,4-triazole;propan-2-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;1,3,5-triazine;trimethylborane
• SMILES: CB(C)C.CC(C)=O.CP(C)(C)=O.Cc1c(F)c(F)c(C)c(F)c1F.Cn1c2ccccc2c2ccccc21.Cn1ccnc1.Cn1cnc2ccccc21.c1cc2c3c(c1)Cc1cccc4c1B3c1c(cccc1C4)C2.c1ccc(-n2cnnc2)cc1.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccnnc1.c1cnc2c(c1)ccc1cccnc12.c1cnc2cccnc2c1.c1cnc2ncccc2c1.c1cnccn1.c1cncnc1.c1cocn1.c1ncncn1.c1nnco1
• InChI: InChI=1S/C21H15B.C13H11N.C12H8N2.C12H8O.C12H8S.C9H7N.C8H6F4.C8H7N3.C8H8N2.4C8H6N2.C7H5NS.C5H5N.C4H6N2.3C4H4N2.C3H9B.C3H3N3.C3H3NO.C3H9OP.C3H6O.C2H2N2O/c1-4-13-10-15-6-2-8-17-12-18-9-3-7-16-11-14(5-1)19(13)22(20(15)17)21(16)18;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-9-8(4-1)5-3-7-10-9;1-3-5(9)7(11)4(2)8(12)6(3)10;1-2-4-8(5-3-1)11-6-9-10-7-11;1-10-6-9-7-4-2-3-5-8(7)10;1-3-7-8(9-5-1)4-2-6-10-7;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-6-3-2-5-4-6;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-4(2)3;1-4-2-6-3-5-1;1-2-5-3-4-1;1-5(2,3)4;1-3(2)4;1-3-4-2-5-1/h1-9H,10-12H2;2-9H,1H3;1-8H;2*1-8H;1-7H;1-2H3;1-7H;2-6H,1H3;4*1-6H;1-5H;1-5H;2-4H,1H3;3*1-4H;1-3H3;1-3H;1-3H;1-3H3;1-2H3;1-2H
• InChIKey: VIJQVNOVBLPSCR-UHFFFAOYSA-N
• XLogP: 39.17
• TPSA: 467.09 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 1
• Heavy Atoms: 227
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3060.23
LogP ≤ 5	39.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;dibenzofuran;dibenzothiophene;dimethylphosphorylmethane;1-methylbenzimidazole;9-methylcarbazole;1-methylimidazole;1,5-naphthyridine;1,8-naphthyridine;1,3,4-oxadiazole;1,3-oxazole;1,10-phenanthroline;4-phenyl-1,2,4-triazole;propan-2-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;1,3,5-triazine;trimethylborane?

The IUPAC name of 1,3-benzothiazole;1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;dibenzofuran;dibenzothiophene;dimethylphosphorylmethane;1-methylbenzimidazole;9-methylcarbazole;1-methylimidazole;1,5-naphthyridine;1,8-naphthyridine;1,3,4-oxadiazole;1,3-oxazole;1,10-phenanthroline;4-phenyl-1,2,4-triazole;propan-2-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;1,3,5-triazine;trimethylborane (CID 161306996) is 1,3-benzothiazole;1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;dibenzofuran;dibenzothiophene;dimethylphosphorylmethane;1-methylbenzimidazole;9-methylcarbazole;1-methylimidazole;1,5-naphthyridine;1,8-naphthyridine;1,3,4-oxadiazole;1,3-oxazole;1,10-phenanthroline;4-phenyl-1,2,4-triazole;propan-2-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;1,3,5-triazine;trimethylborane.

What is the SMILES notation for 1,3-benzothiazole;1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;dibenzofuran;dibenzothiophene;dimethylphosphorylmethane;1-methylbenzimidazole;9-methylcarbazole;1-methylimidazole;1,5-naphthyridine;1,8-naphthyridine;1,3,4-oxadiazole;1,3-oxazole;1,10-phenanthroline;4-phenyl-1,2,4-triazole;propan-2-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;1,3,5-triazine;trimethylborane?

The canonical SMILES for 1,3-benzothiazole;1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;dibenzofuran;dibenzothiophene;dimethylphosphorylmethane;1-methylbenzimidazole;9-methylcarbazole;1-methylimidazole;1,5-naphthyridine;1,8-naphthyridine;1,3,4-oxadiazole;1,3-oxazole;1,10-phenanthroline;4-phenyl-1,2,4-triazole;propan-2-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;1,3,5-triazine;trimethylborane is CB(C)C.CC(C)=O.CP(C)(C)=O.Cc1c(F)c(F)c(C)c(F)c1F.Cn1c2ccccc2c2ccccc21.Cn1ccnc1.Cn1cnc2ccccc21.c1cc2c3c(c1)Cc1cccc4c1B3c1c(cccc1C4)C2.c1ccc(-n2cnnc2)cc1.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccnnc1.c1cnc2c(c1)ccc1cccnc12.c1cnc2cccnc2c1.c1cnc2ncccc2c1.c1cnccn1.c1cncnc1.c1cocn1.c1ncncn1.c1nnco1.

What is the InChIKey of 1,3-benzothiazole;1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;dibenzofuran;dibenzothiophene;dimethylphosphorylmethane;1-methylbenzimidazole;9-methylcarbazole;1-methylimidazole;1,5-naphthyridine;1,8-naphthyridine;1,3,4-oxadiazole;1,3-oxazole;1,10-phenanthroline;4-phenyl-1,2,4-triazole;propan-2-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;1,3,5-triazine;trimethylborane?

The InChIKey is VIJQVNOVBLPSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15B.C13H11N.C12H8N2.C12H8O.C12H8S.C9H7N.C8H6F4.C8H7N3.C8H8N2.4C8H6N2.C7H5NS.C5H5N.C4H6N2.3C4H4N2.C3H9B.C3H3N3.C3H3NO.C3H9OP.C3H6O.C2H2N2O/c1-4-13-10-15-6-2-8-17-12-18-9-3-7-16-11-14(5-1)19(13)22(20(15)17)21(16)18;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-9-8(4-1)5-3-7-10-9;1-3-5(9)7(11)4(2)8(12)6(3)10;1-2-4-8(5-3-1)11-6-9-10-7-11;1-10-6-9-7-4-2-3-5-8(7)10;1-3-7-8(9-5-1)4-2-6-10-7;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-6-3-2-5-4-6;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-4(2)3;1-4-2-6-3-5-1;1-2-5-3-4-1;1-5(2,3)4;1-3(2)4;1-3-4-2-5-1/h1-9H,10-12H2;2-9H,1H3;1-8H;2*1-8H;1-7H;1-2H3;1-7H;2-6H,1H3;4*1-6H;1-5H;1-5H;2-4H,1H3;3*1-4H;1-3H3;1-3H;1-3H;1-3H3;1-2H3;1-2H.

What are the key properties of 1,3-benzothiazole;1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;dibenzofuran;dibenzothiophene;dimethylphosphorylmethane;1-methylbenzimidazole;9-methylcarbazole;1-methylimidazole;1,5-naphthyridine;1,8-naphthyridine;1,3,4-oxadiazole;1,3-oxazole;1,10-phenanthroline;4-phenyl-1,2,4-triazole;propan-2-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;1,3,5-triazine;trimethylborane?

1,3-benzothiazole;1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;dibenzofuran;dibenzothiophene;dimethylphosphorylmethane;1-methylbenzimidazole;9-methylcarbazole;1-methylimidazole;1,5-naphthyridine;1,8-naphthyridine;1,3,4-oxadiazole;1,3-oxazole;1,10-phenanthroline;4-phenyl-1,2,4-triazole;propan-2-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;1,3,5-triazine;trimethylborane has a molecular weight of 3060.23 g/mol, XLogP of 39.17, 1 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzothiazole;1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;dibenzofuran;dibenzothiophene;dimethylphosphorylmethane;1-methylbenzimidazole;9-methylcarbazole;1-methylimidazole;1,5-naphthyridine;1,8-naphthyridine;1,3,4-oxadiazole;1,3-oxazole;1,10-phenanthroline;4-phenyl-1,2,4-triazole;propan-2-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;1,3,5-triazine;trimethylborane is sourced from PubChem (CID 161306996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).