2,4,6-tris(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

C62H31N5O3 — CID 167303715

About 2,4,6-tris(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

2,4,6-tris(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 167303715) has the molecular formula C62H31N5O3 and a molecular weight of 893.96 g/mol. Its IUPAC name is 2,4,6-tris(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: 2,4,6-tris(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: 167303715
• Molecular Formula: C62H31N5O3
• Molecular Weight: 893.96 g/mol
• Exact Mass: 893.24
• IUPAC Name: 2,4,6-tris(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#Cc1c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)cc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(C#N)c1-n1c2ccccc2c2c3c(ccc21)oc1ccccc13
• InChI: InChI=1S/C62H31N5O3/c63-32-40-48(65-42-19-7-1-13-34(42)56-45(65)25-28-53-59(56)37-16-4-10-22-50(37)68-53)31-49(66-43-20-8-2-14-35(43)57-46(66)26-29-54-60(57)38-17-5-11-23-51(38)69-54)41(33-64)62(40)67-44-21-9-3-15-36(44)58-47(67)27-30-55-61(58)39-18-6-12-24-52(39)70-55/h1-31H
• InChIKey: LMABZGYEWAXSLR-UHFFFAOYSA-N
• XLogP: 16.42
• TPSA: 101.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.96
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(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 2,4,6-tris(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 167303715) is 2,4,6-tris(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 2,4,6-tris(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 2,4,6-tris(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#Cc1c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)cc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(C#N)c1-n1c2ccccc2c2c3c(ccc21)oc1ccccc13.

What is the InChIKey of 2,4,6-tris(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 LMABZGYEWAXSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H31N5O3/c63-32-40-48(65-42-19-7-1-13-34(42)56-45(65)25-28-53-59(56)37-16-4-10-22-50(37)68-53)31-49(66-43-20-8-2-14-35(43)57-46(66)26-29-54-60(57)38-17-5-11-23-51(38)69-54)41(33-64)62(40)67-44-21-9-3-15-36(44)58-47(67)27-30-55-61(58)39-18-6-12-24-52(39)70-55/h1-31H.

What are the key properties of 2,4,6-tris(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?

2,4,6-tris(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 893.96 g/mol, XLogP of 16.42, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6-tris(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 167303715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).