6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;bis(6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene)

C100H76N16O4 — CID 159159173

About 6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;bis(6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene)

6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;bis(6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene) (PubChem CID 159159173) has the molecular formula C100H76N16O4 and a molecular weight of 1565.82 g/mol. Its IUPAC name is 6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;bis(6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene).

Molecular Properties

• Compound Name: 6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;bis(6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene)
• PubChem CID: 159159173
• Molecular Formula: C100H76N16O4
• Molecular Weight: 1565.82 g/mol
• Exact Mass: 1564.62
• IUPAC Name: 6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;bis(6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene)
• SMILES: C=Cc1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(C=C)nc54)cc2-3)[nH]1.C=Cc1ncc(-c2ccc3c(c2)OCc2cc4c(cc2-3)CCc2[nH]c(C=C)nc2-4)[nH]1.C=Cc1ncc(-c2ccc3c(c2)OCc2cc4c(cc2-3)CCc2[nH]c(C=C)nc2-4)[nH]1.C=Cc1ncc(-c2ccc3c(c2)OCc2cc4c(ccc5[nH]c(C=C)nc54)cc2-3)[nH]1
• InChI: InChI=1S/C25H18N4O.2C25H20N4O.C25H18N4O/c1-3-23-26-12-21(28-23)15-5-7-17-16(9-15)13-30-22-11-18-14(10-19(17)22)6-8-20-25(18)29-24(4-2)27-20;3*1-3-23-26-12-21(28-23)15-5-7-17-18-9-14-6-8-20-25(29-24(4-2)27-20)19(14)10-16(18)13-30-22(17)11-15/h3-12H,1-2,13H2,(H,26,28)(H,27,29);2*3-5,7,9-12H,1-2,6,8,13H2,(H,26,28)(H,27,29);3-12H,1-2,13H2,(H,26,28)(H,27,29)
• InChIKey: KKGXHXOSZITLDP-UHFFFAOYSA-N
• XLogP: 22.72
• TPSA: 266.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1565.82
LogP ≤ 5	22.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;bis(6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene)?

The IUPAC name of 6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;bis(6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene) (CID 159159173) is 6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;bis(6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene).

What is the SMILES notation for 6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;bis(6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene)?

The canonical SMILES for 6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;bis(6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene) is C=Cc1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(C=C)nc54)cc2-3)[nH]1.C=Cc1ncc(-c2ccc3c(c2)OCc2cc4c(cc2-3)CCc2[nH]c(C=C)nc2-4)[nH]1.C=Cc1ncc(-c2ccc3c(c2)OCc2cc4c(cc2-3)CCc2[nH]c(C=C)nc2-4)[nH]1.C=Cc1ncc(-c2ccc3c(c2)OCc2cc4c(ccc5[nH]c(C=C)nc54)cc2-3)[nH]1.

What is the InChIKey of 6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;bis(6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene)?

The InChIKey is KKGXHXOSZITLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O.2C25H20N4O.C25H18N4O/c1-3-23-26-12-21(28-23)15-5-7-17-16(9-15)13-30-22-11-18-14(10-19(17)22)6-8-20-25(18)29-24(4-2)27-20;3*1-3-23-26-12-21(28-23)15-5-7-17-18-9-14-6-8-20-25(29-24(4-2)27-20)19(14)10-16(18)13-30-22(17)11-15/h3-12H,1-2,13H2,(H,26,28)(H,27,29);2*3-5,7,9-12H,1-2,6,8,13H2,(H,26,28)(H,27,29);3-12H,1-2,13H2,(H,26,28)(H,27,29).

What are the key properties of 6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;bis(6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene)?

6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;bis(6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene) has a molecular weight of 1565.82 g/mol, XLogP of 22.72, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene;bis(6-ethenyl-17-(2-ethenyl-1H-imidazol-5-yl)-20-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaene) is sourced from PubChem (CID 159159173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).