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]benzoxazole;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)-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazole;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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]benzoxazole

C126H106B16N24O2S2 — CID 158640944

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]benzoxazole;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)-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazole;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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]benzoxazole

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]benzoxazole;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)-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazole;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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]benzoxazole (PubChem CID 158640944) has the molecular formula C126H106B16N24O2S2 and a molecular weight of 2241.62 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]benzoxazole;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)-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazole;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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]benzoxazole.

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]benzoxazole;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)-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazole;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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]benzoxazole
• PubChem CID: 158640944
• Molecular Formula: C126H106B16N24O2S2
• Molecular Weight: 2241.62 g/mol
• Exact Mass: 2243.09
• 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]benzoxazole;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)-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazole;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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]benzoxazole
• SMILES: [2H]C([2H])([2H])C1=CN2B3C=CC=CN3B3C=CC=CN3B3C=CC=CN3B2C=C1c1c(C([2H])([2H])[2H])ccc2c1oc1nc3ccccc3n12.[2H]C([2H])([2H])C1=CN2B3C=CC=CN3B3C=CC=CN3B3C=CC=CN3B2C=C1c1c(C([2H])([2H])[2H])ccc2c1sc1nc3ccccc3n12.[2H]C([2H])([2H])c1ccc2c(sc3nc4ccccc4n32)c1C1=CB2N3C=CC=CB3N3C=CC=CB3N3C=CC=CB3N2C=C1.[2H]C1(c2ccc3c(oc4nc5ccccc5n43)c2C2=CB3N4C=CC=CB4N4C=CC=CB4N4C=CC=CB4N3C=C2)CCCC1
• InChI: InChI=1S/C34H30B4N6O.C31H26B4N6O.C31H26B4N6S.C30H24B4N6S/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*1-23-13-14-28-30(42-31-36-26-11-3-4-12-27(26)41(28)31)29(23)25-21-35-39-20-10-6-16-33(39)37-18-8-5-15-32(37)38-19-9-7-17-34(38)40(35)22-24(25)2;1-23-12-13-27-29(41-30-35-25-10-2-3-11-26(25)40(27)30)28(23)24-14-21-39-33-17-5-8-19-37(33)31-15-4-7-18-36(31)32-16-6-9-20-38(32)34(39)22-24/h3-10,13-26H,1-2,11-12H2;2*3-22H,1-2H3;2-22H,1H3/i26D;2*1D3,2D3;1D3
• InChIKey: IAJJSNLTSHOGCQ-FZRRJHAASA-N
• XLogP: 23.20
• TPSA: 147.32 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 10
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2241.62
LogP ≤ 5	23.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

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]benzoxazole;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)-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazole;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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]benzoxazole?

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]benzoxazole;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)-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazole;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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]benzoxazole (CID 158640944) 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]benzoxazole;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)-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazole;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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]benzoxazole.

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]benzoxazole;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)-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazole;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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]benzoxazole?

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]benzoxazole;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)-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazole;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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]benzoxazole is [2H]C([2H])([2H])C1=CN2B3C=CC=CN3B3C=CC=CN3B3C=CC=CN3B2C=C1c1c(C([2H])([2H])[2H])ccc2c1oc1nc3ccccc3n12.[2H]C([2H])([2H])C1=CN2B3C=CC=CN3B3C=CC=CN3B3C=CC=CN3B2C=C1c1c(C([2H])([2H])[2H])ccc2c1sc1nc3ccccc3n12.[2H]C([2H])([2H])c1ccc2c(sc3nc4ccccc4n32)c1C1=CB2N3C=CC=CB3N3C=CC=CB3N3C=CC=CB3N2C=C1.[2H]C1(c2ccc3c(oc4nc5ccccc5n43)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]benzoxazole;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)-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazole;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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]benzoxazole?

The InChIKey is IAJJSNLTSHOGCQ-FZRRJHAASA-N. The full InChI is InChI=1S/C34H30B4N6O.C31H26B4N6O.C31H26B4N6S.C30H24B4N6S/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*1-23-13-14-28-30(42-31-36-26-11-3-4-12-27(26)41(28)31)29(23)25-21-35-39-20-10-6-16-33(39)37-18-8-5-15-32(37)38-19-9-7-17-34(38)40(35)22-24(25)2;1-23-12-13-27-29(41-30-35-25-10-2-3-11-26(25)40(27)30)28(23)24-14-21-39-33-17-5-8-19-37(33)31-15-4-7-18-36(31)32-16-6-9-20-38(32)34(39)22-24/h3-10,13-26H,1-2,11-12H2;2*3-22H,1-2H3;2-22H,1H3/i26D;2*1D3,2D3;1D3.

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]benzoxazole;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)-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazole;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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]benzoxazole?

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]benzoxazole;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)-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazole;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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]benzoxazole has a molecular weight of 2241.62 g/mol, XLogP of 23.20, 10 rotatable bonds, 0 hydrogen bond donors, and 28 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]benzoxazole;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)-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazole;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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;3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-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]benzoxazole is sourced from PubChem (CID 158640944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).