5-cyclohexyl-4,6-bis(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-1,3-dicarbonitrile

C50H32N4O2 — CID 139549952

About 5-cyclohexyl-4,6-bis(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-1,3-dicarbonitrile

5-cyclohexyl-4,6-bis(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-1,3-dicarbonitrile (PubChem CID 139549952) has the molecular formula C50H32N4O2 and a molecular weight of 720.83 g/mol. Its IUPAC name is 5-cyclohexyl-4,6-bis(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-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-cyclohexyl-4,6-bis(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-1,3-dicarbonitrile
• PubChem CID: 139549952
• Molecular Formula: C50H32N4O2
• Molecular Weight: 720.83 g/mol
• Exact Mass: 720.25
• IUPAC Name: 5-cyclohexyl-4,6-bis(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-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(C2CCCCC2)c1-n1c2ccccc2c2c3c(ccc21)oc1ccccc13
• InChI: InChI=1S/C50H32N4O2/c51-27-30-26-31(28-52)50(54-37-19-9-5-15-33(37)46-39(54)23-25-43-48(46)35-17-7-11-21-41(35)56-43)44(29-12-2-1-3-13-29)49(30)53-36-18-8-4-14-32(36)45-38(53)22-24-42-47(45)34-16-6-10-20-40(34)55-42/h4-11,14-26,29H,1-3,12-13H2
• InChIKey: HJEVJJKXVAKYME-UHFFFAOYSA-N
• XLogP: 13.47
• TPSA: 83.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.83
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-4,6-bis(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-1,3-dicarbonitrile?

The IUPAC name of 5-cyclohexyl-4,6-bis(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-1,3-dicarbonitrile (CID 139549952) is 5-cyclohexyl-4,6-bis(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-1,3-dicarbonitrile.

What is the SMILES notation for 5-cyclohexyl-4,6-bis(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-1,3-dicarbonitrile?

The canonical SMILES for 5-cyclohexyl-4,6-bis(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-1,3-dicarbonitrile is N#Cc1cc(C#N)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(C2CCCCC2)c1-n1c2ccccc2c2c3c(ccc21)oc1ccccc13.

What is the InChIKey of 5-cyclohexyl-4,6-bis(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-1,3-dicarbonitrile?

The InChIKey is HJEVJJKXVAKYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4O2/c51-27-30-26-31(28-52)50(54-37-19-9-5-15-33(37)46-39(54)23-25-43-48(46)35-17-7-11-21-41(35)56-43)44(29-12-2-1-3-13-29)49(30)53-36-18-8-4-14-32(36)45-38(53)22-24-42-47(45)34-16-6-10-20-40(34)55-42/h4-11,14-26,29H,1-3,12-13H2.

What are the key properties of 5-cyclohexyl-4,6-bis(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-1,3-dicarbonitrile?

5-cyclohexyl-4,6-bis(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-1,3-dicarbonitrile has a molecular weight of 720.83 g/mol, XLogP of 13.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclohexyl-4,6-bis(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-1,3-dicarbonitrile is sourced from PubChem (CID 139549952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).