2-(18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole;2-(15,21-dibenzyl-18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole

C94H72B2N10S2 — CID 159570197

About 2-(18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole;2-(15,21-dibenzyl-18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole

2-(18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole;2-(15,21-dibenzyl-18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole (PubChem CID 159570197) has the molecular formula C94H72B2N10S2 and a molecular weight of 1427.44 g/mol. Its IUPAC name is 2-(18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole;2-(15,21-dibenzyl-18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-(18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole;2-(15,21-dibenzyl-18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole
• PubChem CID: 159570197
• Molecular Formula: C94H72B2N10S2
• Molecular Weight: 1427.44 g/mol
• Exact Mass: 1426.56
• IUPAC Name: 2-(18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole;2-(15,21-dibenzyl-18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole
• SMILES: CC(C)(C)c1cc2c3c(c1)N(Cc1ccccc1)c1cc4c5ccccc5n(-c5ccccn5)c4cc1B3c1cc(-c3nc4ccccc4s3)ccc1N2Cc1ccccc1.CC(C)(C)c1cc2c3c(c1)Nc1cc4c5ccccc5n(-c5ccccn5)c4cc1B3c1cc(-c3nc4ccccc4s3)ccc1N2
• InChI: InChI=1S/C54H42BN5S.C40H30BN5S/c1-54(2,3)38-29-48-52-49(30-38)59(34-36-18-8-5-9-19-36)47-31-40-39-20-10-12-22-44(39)60(51-24-14-15-27-56-51)46(40)32-42(47)55(52)41-28-37(53-57-43-21-11-13-23-50(43)61-53)25-26-45(41)58(48)33-35-16-6-4-7-17-35;1-40(2,3)24-19-32-38-33(20-24)44-31-21-26-25-10-4-6-12-34(25)46(37-14-8-9-17-42-37)35(26)22-28(31)41(38)27-18-23(15-16-29(27)43-32)39-45-30-11-5-7-13-36(30)47-39/h4-32H,33-34H2,1-3H3;4-22,43-44H,1-3H3
• InChIKey: MHSGAGODSCXVER-UHFFFAOYSA-N
• XLogP: 19.96
• TPSA: 91.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1427.44
LogP ≤ 5	19.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole;2-(15,21-dibenzyl-18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole?

The IUPAC name of 2-(18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole;2-(15,21-dibenzyl-18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole (CID 159570197) is 2-(18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole;2-(15,21-dibenzyl-18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole.

What is the SMILES notation for 2-(18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole;2-(15,21-dibenzyl-18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole?

The canonical SMILES for 2-(18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole;2-(15,21-dibenzyl-18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole is CC(C)(C)c1cc2c3c(c1)N(Cc1ccccc1)c1cc4c5ccccc5n(-c5ccccn5)c4cc1B3c1cc(-c3nc4ccccc4s3)ccc1N2Cc1ccccc1.CC(C)(C)c1cc2c3c(c1)Nc1cc4c5ccccc5n(-c5ccccn5)c4cc1B3c1cc(-c3nc4ccccc4s3)ccc1N2.

What is the InChIKey of 2-(18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole;2-(15,21-dibenzyl-18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole?

The InChIKey is MHSGAGODSCXVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42BN5S.C40H30BN5S/c1-54(2,3)38-29-48-52-49(30-38)59(34-36-18-8-5-9-19-36)47-31-40-39-20-10-12-22-44(39)60(51-24-14-15-27-56-51)46(40)32-42(47)55(52)41-28-37(53-57-43-21-11-13-23-50(43)61-53)25-26-45(41)58(48)33-35-16-6-4-7-17-35;1-40(2,3)24-19-32-38-33(20-24)44-31-21-26-25-10-4-6-12-34(25)46(37-14-8-9-17-42-37)35(26)22-28(31)41(38)27-18-23(15-16-29(27)43-32)39-45-30-11-5-7-13-36(30)47-39/h4-32H,33-34H2,1-3H3;4-22,43-44H,1-3H3.

What are the key properties of 2-(18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole;2-(15,21-dibenzyl-18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole?

2-(18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole;2-(15,21-dibenzyl-18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole has a molecular weight of 1427.44 g/mol, XLogP of 19.96, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole;2-(15,21-dibenzyl-18-tert-butyl-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-25-yl)-1,3-benzothiazole is sourced from PubChem (CID 159570197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).