4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole;8-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-[1]benzofuro[2,3-b]pyridine;4-(5H-indeno[1,2-d]pyrimidin-2-yl)-4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaene

C136H83N11O2S — CID 157292864

About 4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole;8-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-[1]benzofuro[2,3-b]pyridine;4-(5H-indeno[1,2-d]pyrimidin-2-yl)-4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaene

4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole;8-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-[1]benzofuro[2,3-b]pyridine;4-(5H-indeno[1,2-d]pyrimidin-2-yl)-4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaene (PubChem CID 157292864) has the molecular formula C136H83N11O2S and a molecular weight of 1935.30 g/mol. Its IUPAC name is 4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole;8-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-[1]benzofuro[2,3-b]pyridine;4-(5H-indeno[1,2-d]pyrimidin-2-yl)-4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole;8-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-[1]benzofuro[2,3-b]pyridine;4-(5H-indeno[1,2-d]pyrimidin-2-yl)-4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaene
• PubChem CID: 157292864
• Molecular Formula: C136H83N11O2S
• Molecular Weight: 1935.30 g/mol
• Exact Mass: 1933.65
• IUPAC Name: 4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole;8-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-[1]benzofuro[2,3-b]pyridine;4-(5H-indeno[1,2-d]pyrimidin-2-yl)-4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaene
• SMILES: c1ccc2c(c1)-c1ccccc1-c1cn(-c3cccc4c3oc3nc5ccccc5n34)cc1-c1ccccc1-2.c1ccc2c(c1)-c1ccccc1-c1cn(-c3cccc4c3oc3ncccc34)cc1-c1ccccc1-2.c1ccc2c(c1)-c1ccccc1-c1cn(-c3cccc4c3sc3nc5ccccc5n34)cc1-c1ccccc1-2.c1ccc2c(c1)Cc1cnc(-n3cc4c(c3)-c3ccccc3-c3ccccc3-c3ccccc3-4)nc1-2
• InChI: InChI=1S/C35H21N3O.C35H21N3S.C33H21N3.C33H20N2O/c2*1-2-11-23-22(10-1)24-12-3-5-14-26(24)28-20-37(21-29(28)27-15-6-4-13-25(23)27)32-18-9-19-33-34(32)39-35-36-30-16-7-8-17-31(30)38(33)35;1-2-10-23-21(9-1)17-22-18-34-33(35-32(22)23)36-19-30-28-15-7-5-13-26(28)24-11-3-4-12-25(24)27-14-6-8-16-29(27)31(30)20-36;1-2-10-22-21(9-1)23-11-3-5-13-25(23)29-19-35(20-30(29)26-14-6-4-12-24(22)26)31-17-7-15-27-28-16-8-18-34-33(28)36-32(27)31/h2*1-21H;1-16,18-20H,17H2;1-20H
• InChIKey: BAZSVYMDNYKCEQ-UHFFFAOYSA-N
• XLogP: 35.05
• TPSA: 119.27 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1935.30
LogP ≤ 5	35.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole;8-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-[1]benzofuro[2,3-b]pyridine;4-(5H-indeno[1,2-d]pyrimidin-2-yl)-4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaene?

The IUPAC name of 4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole;8-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-[1]benzofuro[2,3-b]pyridine;4-(5H-indeno[1,2-d]pyrimidin-2-yl)-4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaene (CID 157292864) is 4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole;8-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-[1]benzofuro[2,3-b]pyridine;4-(5H-indeno[1,2-d]pyrimidin-2-yl)-4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaene.

What is the SMILES notation for 4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole;8-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-[1]benzofuro[2,3-b]pyridine;4-(5H-indeno[1,2-d]pyrimidin-2-yl)-4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaene?

The canonical SMILES for 4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole;8-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-[1]benzofuro[2,3-b]pyridine;4-(5H-indeno[1,2-d]pyrimidin-2-yl)-4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaene is c1ccc2c(c1)-c1ccccc1-c1cn(-c3cccc4c3oc3nc5ccccc5n34)cc1-c1ccccc1-2.c1ccc2c(c1)-c1ccccc1-c1cn(-c3cccc4c3oc3ncccc34)cc1-c1ccccc1-2.c1ccc2c(c1)-c1ccccc1-c1cn(-c3cccc4c3sc3nc5ccccc5n34)cc1-c1ccccc1-2.c1ccc2c(c1)Cc1cnc(-n3cc4c(c3)-c3ccccc3-c3ccccc3-c3ccccc3-4)nc1-2.

What is the InChIKey of 4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole;8-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-[1]benzofuro[2,3-b]pyridine;4-(5H-indeno[1,2-d]pyrimidin-2-yl)-4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaene?

The InChIKey is BAZSVYMDNYKCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3O.C35H21N3S.C33H21N3.C33H20N2O/c2*1-2-11-23-22(10-1)24-12-3-5-14-26(24)28-20-37(21-29(28)27-15-6-4-13-25(23)27)32-18-9-19-33-34(32)39-35-36-30-16-7-8-17-31(30)38(33)35;1-2-10-23-21(9-1)17-22-18-34-33(35-32(22)23)36-19-30-28-15-7-5-13-26(28)24-11-3-4-12-25(24)27-14-6-8-16-29(27)31(30)20-36;1-2-10-22-21(9-1)23-11-3-5-13-25(23)29-19-35(20-30(29)26-14-6-4-12-24(22)26)31-17-7-15-27-28-16-8-18-34-33(28)36-32(27)31/h2*1-21H;1-16,18-20H,17H2;1-20H.

What are the key properties of 4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole;8-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-[1]benzofuro[2,3-b]pyridine;4-(5H-indeno[1,2-d]pyrimidin-2-yl)-4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaene?

4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole;8-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-[1]benzofuro[2,3-b]pyridine;4-(5H-indeno[1,2-d]pyrimidin-2-yl)-4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaene has a molecular weight of 1935.30 g/mol, XLogP of 35.05, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole;4-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole;8-(4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaen-4-yl)-[1]benzofuro[2,3-b]pyridine;4-(5H-indeno[1,2-d]pyrimidin-2-yl)-4-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2,5,7,9,11,13,15,17,19,21-undecaene is sourced from PubChem (CID 157292864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).