2-[3-[4-(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]phenyl]-1,3-benzothiazole;2-[3-[4-(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]phenyl]-1,3-benzoxazole;22-[3-(1,5-naphthyridin-3-yl)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-quinolin-3-ylphenyl)-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-quinolin-7-ylphenyl)-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

C187H113N11OS — CID 158744987

About 2-[3-[4-(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]phenyl]-1,3-benzothiazole;2-[3-[4-(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]phenyl]-1,3-benzoxazole;22-[3-(1,5-naphthyridin-3-yl)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-quinolin-3-ylphenyl)-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-quinolin-7-ylphenyl)-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

2-[3-[4-(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]phenyl]-1,3-benzothiazole;2-[3-[4-(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]phenyl]-1,3-benzoxazole;22-[3-(1,5-naphthyridin-3-yl)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-quinolin-3-ylphenyl)-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-quinolin-7-ylphenyl)-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 158744987) has the molecular formula C187H113N11OS and a molecular weight of 2562.10 g/mol. Its IUPAC name is 2-[3-[4-(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]phenyl]-1,3-benzothiazole;2-[3-[4-(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]phenyl]-1,3-benzoxazole;22-[3-(1,5-naphthyridin-3-yl)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-quinolin-3-ylphenyl)-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-quinolin-7-ylphenyl)-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: 2-[3-[4-(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]phenyl]-1,3-benzothiazole;2-[3-[4-(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]phenyl]-1,3-benzoxazole;22-[3-(1,5-naphthyridin-3-yl)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-quinolin-3-ylphenyl)-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-quinolin-7-ylphenyl)-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: 158744987
• Molecular Formula: C187H113N11OS
• Molecular Weight: 2562.10 g/mol
• Exact Mass: 2559.89
• IUPAC Name: 2-[3-[4-(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]phenyl]-1,3-benzothiazole;2-[3-[4-(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]phenyl]-1,3-benzoxazole;22-[3-(1,5-naphthyridin-3-yl)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-quinolin-3-ylphenyl)-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-quinolin-7-ylphenyl)-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(-c2ccc(-c3nc4ccccc4c4c5ccccc5c5ccccc5c34)cc2)cc(-c2nc3ccccc3o2)c1.c1cc(-c2ccc(-c3nc4ccccc4c4c5ccccc5c5ccccc5c34)cc2)cc(-c2nc3ccccc3s2)c1.c1cc(-c2ccc3cccnc3c2)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1.c1cc(-c2cnc3ccccc3c2)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1.c1cc(-c2cnc3cccnc3c2)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1
• InChI: InChI=1S/C40H24N2O.C40H24N2S.2C36H22N2.C35H21N3/c2*1-3-14-31-29(12-1)30-13-2-4-15-32(30)38-37(31)33-16-5-6-17-34(33)41-39(38)26-22-20-25(21-23-26)27-10-9-11-28(24-27)40-42-35-18-7-8-19-36(35)43-40;1-7-18-32-24(10-1)21-26(22-37-32)23-11-9-12-25(20-23)36-35-30-16-5-3-14-28(30)27-13-2-4-15-29(27)34(35)31-17-6-8-19-33(31)38-36;1-3-14-29-27(12-1)28-13-2-4-15-30(28)35-34(29)31-16-5-6-17-32(31)38-36(35)26-10-7-9-24(21-26)25-19-18-23-11-8-20-37-33(23)22-25;1-3-13-27-25(11-1)26-12-2-4-14-28(26)34-33(27)29-15-5-6-16-30(29)38-35(34)23-10-7-9-22(19-23)24-20-32-31(37-21-24)17-8-18-36-32/h2*1-24H;2*1-22H;1-21H
• InChIKey: IMTVFLPRWYWMAG-UHFFFAOYSA-N
• XLogP: 50.27
• TPSA: 154.93 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2562.10
LogP ≤ 5	50.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(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]phenyl]-1,3-benzothiazole;2-[3-[4-(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]phenyl]-1,3-benzoxazole;22-[3-(1,5-naphthyridin-3-yl)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-quinolin-3-ylphenyl)-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-quinolin-7-ylphenyl)-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 2-[3-[4-(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]phenyl]-1,3-benzothiazole;2-[3-[4-(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]phenyl]-1,3-benzoxazole;22-[3-(1,5-naphthyridin-3-yl)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-quinolin-3-ylphenyl)-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-quinolin-7-ylphenyl)-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 158744987) is 2-[3-[4-(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]phenyl]-1,3-benzothiazole;2-[3-[4-(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]phenyl]-1,3-benzoxazole;22-[3-(1,5-naphthyridin-3-yl)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-quinolin-3-ylphenyl)-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-quinolin-7-ylphenyl)-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 2-[3-[4-(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]phenyl]-1,3-benzothiazole;2-[3-[4-(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]phenyl]-1,3-benzoxazole;22-[3-(1,5-naphthyridin-3-yl)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-quinolin-3-ylphenyl)-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-quinolin-7-ylphenyl)-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 2-[3-[4-(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]phenyl]-1,3-benzothiazole;2-[3-[4-(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]phenyl]-1,3-benzoxazole;22-[3-(1,5-naphthyridin-3-yl)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-quinolin-3-ylphenyl)-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-quinolin-7-ylphenyl)-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(-c2ccc(-c3nc4ccccc4c4c5ccccc5c5ccccc5c34)cc2)cc(-c2nc3ccccc3o2)c1.c1cc(-c2ccc(-c3nc4ccccc4c4c5ccccc5c5ccccc5c34)cc2)cc(-c2nc3ccccc3s2)c1.c1cc(-c2ccc3cccnc3c2)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1.c1cc(-c2cnc3ccccc3c2)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1.c1cc(-c2cnc3cccnc3c2)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1.

What is the InChIKey of 2-[3-[4-(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]phenyl]-1,3-benzothiazole;2-[3-[4-(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]phenyl]-1,3-benzoxazole;22-[3-(1,5-naphthyridin-3-yl)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-quinolin-3-ylphenyl)-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-quinolin-7-ylphenyl)-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 IMTVFLPRWYWMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2O.C40H24N2S.2C36H22N2.C35H21N3/c2*1-3-14-31-29(12-1)30-13-2-4-15-32(30)38-37(31)33-16-5-6-17-34(33)41-39(38)26-22-20-25(21-23-26)27-10-9-11-28(24-27)40-42-35-18-7-8-19-36(35)43-40;1-7-18-32-24(10-1)21-26(22-37-32)23-11-9-12-25(20-23)36-35-30-16-5-3-14-28(30)27-13-2-4-15-29(27)34(35)31-17-6-8-19-33(31)38-36;1-3-14-29-27(12-1)28-13-2-4-15-30(28)35-34(29)31-16-5-6-17-32(31)38-36(35)26-10-7-9-24(21-26)25-19-18-23-11-8-20-37-33(23)22-25;1-3-13-27-25(11-1)26-12-2-4-14-28(26)34-33(27)29-15-5-6-16-30(29)38-35(34)23-10-7-9-22(19-23)24-20-32-31(37-21-24)17-8-18-36-32/h2*1-24H;2*1-22H;1-21H.

What are the key properties of 2-[3-[4-(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]phenyl]-1,3-benzothiazole;2-[3-[4-(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]phenyl]-1,3-benzoxazole;22-[3-(1,5-naphthyridin-3-yl)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-quinolin-3-ylphenyl)-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-quinolin-7-ylphenyl)-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?

2-[3-[4-(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]phenyl]-1,3-benzothiazole;2-[3-[4-(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]phenyl]-1,3-benzoxazole;22-[3-(1,5-naphthyridin-3-yl)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-quinolin-3-ylphenyl)-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-quinolin-7-ylphenyl)-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 2562.10 g/mol, XLogP of 50.27, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(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]phenyl]-1,3-benzothiazole;2-[3-[4-(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]phenyl]-1,3-benzoxazole;22-[3-(1,5-naphthyridin-3-yl)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-quinolin-3-ylphenyl)-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-quinolin-7-ylphenyl)-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 158744987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).