3-(1-deuteriocyclopentyl)-4-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-oxa-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene

C116H92B16N26O2S2 — CID 159204733

About 3-(1-deuteriocyclopentyl)-4-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-oxa-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene

3-(1-deuteriocyclopentyl)-4-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-oxa-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene (PubChem CID 159204733) has the molecular formula C116H92B16N26O2S2 and a molecular weight of 2120.32 g/mol. Its IUPAC name is 3-(1-deuteriocyclopentyl)-4-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-oxa-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene.

Molecular Properties

• Compound Name: 3-(1-deuteriocyclopentyl)-4-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-oxa-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene
• PubChem CID: 159204733
• Molecular Formula: C116H92B16N26O2S2
• Molecular Weight: 2120.32 g/mol
• Exact Mass: 2121.89
• IUPAC Name: 3-(1-deuteriocyclopentyl)-4-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-oxa-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene
• SMILES: C1=CB2N(C=C1)B1C=CC=CN1B1C=C(c3ncc4c(n3)oc3cc5ccccc5n34)C=CN1B1C=CC=CN21.C1=CB2N(C=C1)B1C=CC=CN1B1C=C(c3ncc4c(n3)oc3ccccc34)C=CN1B1C=CC=CN21.C1=CB2N(C=C1)B1C=CC=CN1B1C=C(c3ncc4c(n3)sc3cc5ccccc5n34)C=CN1B1C=CC=CN21.[2H]C1(c2ccc3c(sc4nc5ccccc5n43)c2C2=CB3N4C=CC=CB4N4C=CC=CB4N4C=CC=CB4N3C=C2)CCCC1
• InChI: InChI=1S/C34H30B4N6S.C28H21B4N7O.C28H21B4N7S.C26H20B4N6O/c1-2-12-26(11-1)28-15-16-31-33(45-34-39-29-13-3-4-14-30(29)44(31)34)32(28)27-17-24-43-37-20-6-9-22-41(37)35-18-5-8-21-40(35)36-19-7-10-23-42(36)38(43)25-27;2*1-2-10-24-22(9-1)19-26-39(24)25-21-33-27(34-28(25)40-26)23-11-18-38-31-14-4-7-16-36(31)29-12-3-6-15-35(29)30-13-5-8-17-37(30)32(38)20-23;1-2-10-24-22(9-1)23-20-31-25(32-26(23)37-24)21-11-18-36-29-14-4-7-16-34(29)27-12-3-6-15-33(27)28-13-5-8-17-35(28)30(36)19-21/h3-10,13-26H,1-2,11-12H2;2*1-21H;1-20H/i26D
• InChIKey: KPSSDZNRAQTKDY-LHIZQFICSA-N
• XLogP: 19.43
• TPSA: 181.58 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 5
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2120.32
LogP ≤ 5	19.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-deuteriocyclopentyl)-4-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-oxa-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene?

The IUPAC name of 3-(1-deuteriocyclopentyl)-4-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-oxa-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene (CID 159204733) is 3-(1-deuteriocyclopentyl)-4-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-oxa-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene.

What is the SMILES notation for 3-(1-deuteriocyclopentyl)-4-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-oxa-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene?

The canonical SMILES for 3-(1-deuteriocyclopentyl)-4-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-oxa-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene is C1=CB2N(C=C1)B1C=CC=CN1B1C=C(c3ncc4c(n3)oc3cc5ccccc5n34)C=CN1B1C=CC=CN21.C1=CB2N(C=C1)B1C=CC=CN1B1C=C(c3ncc4c(n3)oc3ccccc34)C=CN1B1C=CC=CN21.C1=CB2N(C=C1)B1C=CC=CN1B1C=C(c3ncc4c(n3)sc3cc5ccccc5n34)C=CN1B1C=CC=CN21.[2H]C1(c2ccc3c(sc4nc5ccccc5n43)c2C2=CB3N4C=CC=CB4N4C=CC=CB4N4C=CC=CB4N3C=C2)CCCC1.

What is the InChIKey of 3-(1-deuteriocyclopentyl)-4-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-oxa-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene?

The InChIKey is KPSSDZNRAQTKDY-LHIZQFICSA-N. The full InChI is InChI=1S/C34H30B4N6S.C28H21B4N7O.C28H21B4N7S.C26H20B4N6O/c1-2-12-26(11-1)28-15-16-31-33(45-34-39-29-13-3-4-14-30(29)44(31)34)32(28)27-17-24-43-37-20-6-9-22-41(37)35-18-5-8-21-40(35)36-19-7-10-23-42(36)38(43)25-27;2*1-2-10-24-22(9-1)19-26-39(24)25-21-33-27(34-28(25)40-26)23-11-18-38-31-14-4-7-16-36(31)29-12-3-6-15-35(29)30-13-5-8-17-37(30)32(38)20-23;1-2-10-24-22(9-1)23-20-31-25(32-26(23)37-24)21-11-18-36-29-14-4-7-16-34(29)27-12-3-6-15-33(27)28-13-5-8-17-35(28)30(36)19-21/h3-10,13-26H,1-2,11-12H2;2*1-21H;1-20H/i26D;;;.

What are the key properties of 3-(1-deuteriocyclopentyl)-4-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-oxa-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene?

3-(1-deuteriocyclopentyl)-4-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-oxa-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene has a molecular weight of 2120.32 g/mol, XLogP of 19.43, 5 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-deuteriocyclopentyl)-4-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;2-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-[1]benzofuro[2,3-d]pyrimidine;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-oxa-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene;5-(1,7,13,19-tetraza-2,8,14,20-tetraborapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-3,5,9,11,15,17,21,23-octaen-4-yl)-8-thia-1,4,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,9,11,13,15-heptaene is sourced from PubChem (CID 159204733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).