5-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-2-phenyl-1,3-benzothiazole;22-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C132H82N8S — CID 158570085

About 5-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-2-phenyl-1,3-benzothiazole;22-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

5-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-2-phenyl-1,3-benzothiazole;22-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 158570085) has the molecular formula C132H82N8S and a molecular weight of 1812.23 g/mol. Its IUPAC name is 5-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-2-phenyl-1,3-benzothiazole;22-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 5-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-2-phenyl-1,3-benzothiazole;22-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• PubChem CID: 158570085
• Molecular Formula: C132H82N8S
• Molecular Weight: 1812.23 g/mol
• Exact Mass: 1810.64
• IUPAC Name: 5-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-2-phenyl-1,3-benzothiazole;22-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• SMILES: c1cc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1.c1ccc(-c2cc(-c3ccc(-c4cccc(-c5nc6ccccc6c6c7ccccc7c7ccccc7c56)c4)cc3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2nc3cc(-c4cccc(-c5nc6ccccc6c6c7ccccc7c7ccccc7c56)c4)ccc3s2)cc1
• InChI: InChI=1S/C50H32N2.C42H26N4.C40H24N2S/c1-3-14-35(15-4-1)46-31-39(32-47(51-46)36-16-5-2-6-17-36)34-28-26-33(27-29-34)37-18-13-19-38(30-37)50-49-43-23-10-8-21-41(43)40-20-7-9-22-42(40)48(49)44-24-11-12-25-45(44)52-50;1-3-12-34-32(10-1)33-11-2-4-13-35(33)41-40(34)36-14-5-6-15-37(36)46-42(41)30-9-7-8-29(24-30)31-25-38(27-16-20-43-21-17-27)45-39(26-31)28-18-22-44-23-19-28;1-2-11-25(12-3-1)40-42-35-24-27(21-22-36(35)43-40)26-13-10-14-28(23-26)39-38-32-18-7-5-16-30(32)29-15-4-6-17-31(29)37(38)33-19-8-9-20-34(33)41-39/h1-32H;1-26H;1-24H
• InChIKey: HRYWUGXENVABGI-UHFFFAOYSA-N
• XLogP: 35.28
• TPSA: 103.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1812.23
LogP ≤ 5	35.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-2-phenyl-1,3-benzothiazole;22-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The IUPAC name of 5-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-2-phenyl-1,3-benzothiazole;22-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 158570085) is 5-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-2-phenyl-1,3-benzothiazole;22-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

What is the SMILES notation for 5-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-2-phenyl-1,3-benzothiazole;22-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The canonical SMILES for 5-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-2-phenyl-1,3-benzothiazole;22-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is c1cc(-c2cc(-c3ccncc3)nc(-c3ccncc3)c2)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1.c1ccc(-c2cc(-c3ccc(-c4cccc(-c5nc6ccccc6c6c7ccccc7c7ccccc7c56)c4)cc3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2nc3cc(-c4cccc(-c5nc6ccccc6c6c7ccccc7c7ccccc7c56)c4)ccc3s2)cc1.

What is the InChIKey of 5-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-2-phenyl-1,3-benzothiazole;22-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The InChIKey is HRYWUGXENVABGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2.C42H26N4.C40H24N2S/c1-3-14-35(15-4-1)46-31-39(32-47(51-46)36-16-5-2-6-17-36)34-28-26-33(27-29-34)37-18-13-19-38(30-37)50-49-43-23-10-8-21-41(43)40-20-7-9-22-42(40)48(49)44-24-11-12-25-45(44)52-50;1-3-12-34-32(10-1)33-11-2-4-13-35(33)41-40(34)36-14-5-6-15-37(36)46-42(41)30-9-7-8-29(24-30)31-25-38(27-16-20-43-21-17-27)45-39(26-31)28-18-22-44-23-19-28;1-2-11-25(12-3-1)40-42-35-24-27(21-22-36(35)43-40)26-13-10-14-28(23-26)39-38-32-18-7-5-16-30(32)29-15-4-6-17-31(29)37(38)33-19-8-9-20-34(33)41-39/h1-32H;1-26H;1-24H.

What are the key properties of 5-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-2-phenyl-1,3-benzothiazole;22-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

5-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-2-phenyl-1,3-benzothiazole;22-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 1812.23 g/mol, XLogP of 35.28, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-2-phenyl-1,3-benzothiazole;22-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 158570085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).