4-[5-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-6-methyl-3,9,9-tris(trideuteriomethyl)thioxanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole

C54H39N3OS — CID 160698802

About 4-[5-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-6-methyl-3,9,9-tris(trideuteriomethyl)thioxanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole

4-[5-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-6-methyl-3,9,9-tris(trideuteriomethyl)thioxanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole (PubChem CID 160698802) has the molecular formula C54H39N3OS and a molecular weight of 790.07 g/mol. Its IUPAC name is 4-[5-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-6-methyl-3,9,9-tris(trideuteriomethyl)thioxanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole.

Molecular Properties

• Compound Name: 4-[5-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-6-methyl-3,9,9-tris(trideuteriomethyl)thioxanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole
• PubChem CID: 160698802
• Molecular Formula: C54H39N3OS
• Molecular Weight: 790.07 g/mol
• Exact Mass: 789.36
• IUPAC Name: 4-[5-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-6-methyl-3,9,9-tris(trideuteriomethyl)thioxanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole
• SMILES: [2H]C([2H])([2H])c1cc2c(cc1-c1c(C([2H])([2H])[2H])ccc3c1oc1nc4ccccc4n13)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])c1ccc(C)c(-c3ccc4c(c3)-c3ccccc3-c3ncccc3-c3ccccc3-4)c1S2
• InChI: InChI=1S/C54H39N3OS/c1-30-20-24-42-52(48(30)33-22-23-37-34-13-6-7-14-35(34)39-17-12-26-55-50(39)38-16-9-8-15-36(38)41(37)28-33)59-47-27-32(3)40(29-43(47)54(42,4)5)49-31(2)21-25-46-51(49)58-53-56-44-18-10-11-19-45(44)57(46)53/h6-29H,1-5H3/b37-34-,39-35-,41-36-,50-38+/i2D3,3D3,4D3,5D3
• InChIKey: PJDDRJTXADKMJV-WOBHZUONSA-N
• XLogP: 14.66
• TPSA: 43.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.07
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-6-methyl-3,9,9-tris(trideuteriomethyl)thioxanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole?

The IUPAC name of 4-[5-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-6-methyl-3,9,9-tris(trideuteriomethyl)thioxanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole (CID 160698802) is 4-[5-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-6-methyl-3,9,9-tris(trideuteriomethyl)thioxanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole.

What is the SMILES notation for 4-[5-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-6-methyl-3,9,9-tris(trideuteriomethyl)thioxanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole?

The canonical SMILES for 4-[5-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-6-methyl-3,9,9-tris(trideuteriomethyl)thioxanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole is [2H]C([2H])([2H])c1cc2c(cc1-c1c(C([2H])([2H])[2H])ccc3c1oc1nc4ccccc4n13)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])c1ccc(C)c(-c3ccc4c(c3)-c3ccccc3-c3ncccc3-c3ccccc3-4)c1S2.

What is the InChIKey of 4-[5-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-6-methyl-3,9,9-tris(trideuteriomethyl)thioxanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole?

The InChIKey is PJDDRJTXADKMJV-WOBHZUONSA-N. The full InChI is InChI=1S/C54H39N3OS/c1-30-20-24-42-52(48(30)33-22-23-37-34-13-6-7-14-35(34)39-17-12-26-55-50(39)38-16-9-8-15-36(38)41(37)28-33)59-47-27-32(3)40(29-43(47)54(42,4)5)49-31(2)21-25-46-51(49)58-53-56-44-18-10-11-19-45(44)57(46)53/h6-29H,1-5H3/b37-34-,39-35-,41-36-,50-38+/i2D3,3D3,4D3,5D3.

What are the key properties of 4-[5-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-6-methyl-3,9,9-tris(trideuteriomethyl)thioxanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole?

4-[5-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-6-methyl-3,9,9-tris(trideuteriomethyl)thioxanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole has a molecular weight of 790.07 g/mol, XLogP of 14.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-6-methyl-3,9,9-tris(trideuteriomethyl)thioxanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole is sourced from PubChem (CID 160698802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).