5-[2-cyano-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-4-(18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaen-14-yl)benzene-1,2,3-tricarbonitrile

C53H28N6O2 — CID 164957029

About 5-[2-cyano-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-4-(18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaen-14-yl)benzene-1,2,3-tricarbonitrile

5-[2-cyano-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-4-(18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaen-14-yl)benzene-1,2,3-tricarbonitrile (PubChem CID 164957029) has the molecular formula C53H28N6O2 and a molecular weight of 780.85 g/mol. Its IUPAC name is 5-[2-cyano-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-4-(18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaen-14-yl)benzene-1,2,3-tricarbonitrile.

Molecular Properties

• Compound Name: 5-[2-cyano-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-4-(18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaen-14-yl)benzene-1,2,3-tricarbonitrile
• PubChem CID: 164957029
• Molecular Formula: C53H28N6O2
• Molecular Weight: 780.85 g/mol
• Exact Mass: 780.23
• IUPAC Name: 5-[2-cyano-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-4-(18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaen-14-yl)benzene-1,2,3-tricarbonitrile
• SMILES: CC1C=Cc2c(c3c4c(ccc3n2-c2c(-c3ccc(-n5c6ccccc6c6c7c(ccc65)oc5ccccc57)cc3C#N)cc(C#N)c(C#N)c2C#N)oc2ccccc24)C1
• InChI: InChI=1S/C53H28N6O2/c1-29-14-17-42-38(22-29)50-44(19-21-48-52(50)36-10-4-7-13-46(36)61-48)59(42)53-37(24-31(26-55)39(27-56)40(53)28-57)33-16-15-32(23-30(33)25-54)58-41-11-5-2-8-34(41)49-43(58)18-20-47-51(49)35-9-3-6-12-45(35)60-47/h2-21,23-24,29H,22H2,1H3
• InChIKey: BHUMTJVIFCSNKB-UHFFFAOYSA-N
• XLogP: 12.89
• TPSA: 131.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.85
LogP ≤ 5	12.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-cyano-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-4-(18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaen-14-yl)benzene-1,2,3-tricarbonitrile?

The IUPAC name of 5-[2-cyano-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-4-(18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaen-14-yl)benzene-1,2,3-tricarbonitrile (CID 164957029) is 5-[2-cyano-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-4-(18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaen-14-yl)benzene-1,2,3-tricarbonitrile.

What is the SMILES notation for 5-[2-cyano-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-4-(18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaen-14-yl)benzene-1,2,3-tricarbonitrile?

The canonical SMILES for 5-[2-cyano-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-4-(18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaen-14-yl)benzene-1,2,3-tricarbonitrile is CC1C=Cc2c(c3c4c(ccc3n2-c2c(-c3ccc(-n5c6ccccc6c6c7c(ccc65)oc5ccccc57)cc3C#N)cc(C#N)c(C#N)c2C#N)oc2ccccc24)C1.

What is the InChIKey of 5-[2-cyano-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-4-(18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaen-14-yl)benzene-1,2,3-tricarbonitrile?

The InChIKey is BHUMTJVIFCSNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H28N6O2/c1-29-14-17-42-38(22-29)50-44(19-21-48-52(50)36-10-4-7-13-46(36)61-48)59(42)53-37(24-31(26-55)39(27-56)40(53)28-57)33-16-15-32(23-30(33)25-54)58-41-11-5-2-8-34(41)49-43(58)18-20-47-51(49)35-9-3-6-12-45(35)60-47/h2-21,23-24,29H,22H2,1H3.

What are the key properties of 5-[2-cyano-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-4-(18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaen-14-yl)benzene-1,2,3-tricarbonitrile?

5-[2-cyano-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-4-(18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaen-14-yl)benzene-1,2,3-tricarbonitrile has a molecular weight of 780.85 g/mol, XLogP of 12.89, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-cyano-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-4-(18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaen-14-yl)benzene-1,2,3-tricarbonitrile is sourced from PubChem (CID 164957029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).