1-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile

C64H36N6O2 — CID 155159131

About 1-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile

1-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 155159131) has the molecular formula C64H36N6O2 and a molecular weight of 921.03 g/mol. Its IUPAC name is 1-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 1-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
• PubChem CID: 155159131
• Molecular Formula: C64H36N6O2
• Molecular Weight: 921.03 g/mol
• Exact Mass: 920.29
• IUPAC Name: 1-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
• SMILES: N#Cc1cc(-n2c3ccc(-c4ccc5oc6ccccc6c5c4)cc3c3c4c5ccccc5n(-c5ccccc5)c4ccc32)c2c(oc3ccccc32)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C64H36N6O2/c65-37-42-36-53(60-46-24-12-15-27-55(46)72-61(60)57(42)64-67-62(38-16-4-1-5-17-38)66-63(68-64)39-18-6-2-7-19-39)70-50-30-28-40(41-29-33-56-47(34-41)44-22-11-14-26-54(44)71-56)35-48(50)59-52(70)32-31-51-58(59)45-23-10-13-25-49(45)69(51)43-20-8-3-9-21-43/h1-36H
• InChIKey: KWKHFFUKOGISRB-UHFFFAOYSA-N
• XLogP: 16.40
• TPSA: 98.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.03
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile?

The IUPAC name of 1-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile (CID 155159131) is 1-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile.

What is the SMILES notation for 1-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile?

The canonical SMILES for 1-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile is N#Cc1cc(-n2c3ccc(-c4ccc5oc6ccccc6c5c4)cc3c3c4c5ccccc5n(-c5ccccc5)c4ccc32)c2c(oc3ccccc32)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 1-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile?

The InChIKey is KWKHFFUKOGISRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36N6O2/c65-37-42-36-53(60-46-24-12-15-27-55(46)72-61(60)57(42)64-67-62(38-16-4-1-5-17-38)66-63(68-64)39-18-6-2-7-19-39)70-50-30-28-40(41-29-33-56-47(34-41)44-22-11-14-26-54(44)71-56)35-48(50)59-52(70)32-31-51-58(59)45-23-10-13-25-49(45)69(51)43-20-8-3-9-21-43/h1-36H.

What are the key properties of 1-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile?

1-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 921.03 g/mol, XLogP of 16.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 155159131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).