4-[2,4-dicyano-3-(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]-3-(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)benzene-1,2-dicarbonitrile

C52H24N6O2 — CID 129300243

About 4-[2,4-dicyano-3-(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]-3-(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)benzene-1,2-dicarbonitrile

4-[2,4-dicyano-3-(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]-3-(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)benzene-1,2-dicarbonitrile (PubChem CID 129300243) has the molecular formula C52H24N6O2 and a molecular weight of 764.80 g/mol. Its IUPAC name is 4-[2,4-dicyano-3-(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]-3-(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)benzene-1,2-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[2,4-dicyano-3-(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]-3-(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)benzene-1,2-dicarbonitrile
• PubChem CID: 129300243
• Molecular Formula: C52H24N6O2
• Molecular Weight: 764.80 g/mol
• Exact Mass: 764.20
• IUPAC Name: 4-[2,4-dicyano-3-(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]-3-(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)benzene-1,2-dicarbonitrile
• SMILES: N#Cc1ccc(-c2ccc(C#N)c(-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)c2C#N)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c1C#N
• InChI: InChI=1S/C52H24N6O2/c53-25-29-17-20-32(52(37(29)27-55)58-40-14-6-2-10-34(40)48-42(58)22-24-46-50(48)36-12-4-8-16-44(36)60-46)31-19-18-30(26-54)51(38(31)28-56)57-39-13-5-1-9-33(39)47-41(57)21-23-45-49(47)35-11-3-7-15-43(35)59-45/h1-24H
• InChIKey: YKLDIBDEMKHAKI-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 131.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.80
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dicyano-3-(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]-3-(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)benzene-1,2-dicarbonitrile?

The IUPAC name of 4-[2,4-dicyano-3-(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]-3-(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)benzene-1,2-dicarbonitrile (CID 129300243) is 4-[2,4-dicyano-3-(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]-3-(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)benzene-1,2-dicarbonitrile.

What is the SMILES notation for 4-[2,4-dicyano-3-(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]-3-(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)benzene-1,2-dicarbonitrile?

The canonical SMILES for 4-[2,4-dicyano-3-(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]-3-(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)benzene-1,2-dicarbonitrile is N#Cc1ccc(-c2ccc(C#N)c(-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)c2C#N)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c1C#N.

What is the InChIKey of 4-[2,4-dicyano-3-(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]-3-(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)benzene-1,2-dicarbonitrile?

The InChIKey is YKLDIBDEMKHAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H24N6O2/c53-25-29-17-20-32(52(37(29)27-55)58-40-14-6-2-10-34(40)48-42(58)22-24-46-50(48)36-12-4-8-16-44(36)60-46)31-19-18-30(26-54)51(38(31)28-56)57-39-13-5-1-9-33(39)47-41(57)21-23-45-49(47)35-11-3-7-15-43(35)59-45/h1-24H.

What are the key properties of 4-[2,4-dicyano-3-(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]-3-(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)benzene-1,2-dicarbonitrile?

4-[2,4-dicyano-3-(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]-3-(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)benzene-1,2-dicarbonitrile has a molecular weight of 764.80 g/mol, XLogP of 12.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,4-dicyano-3-(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]-3-(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)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 129300243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).