4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-2-carbonitrile

C52H30N6O — CID 155159425

About 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-2-carbonitrile

4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-2-carbonitrile (PubChem CID 155159425) has the molecular formula C52H30N6O and a molecular weight of 754.85 g/mol. Its IUPAC name is 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-2-carbonitrile.

Molecular Properties

• Compound Name: 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-2-carbonitrile
• PubChem CID: 155159425
• Molecular Formula: C52H30N6O
• Molecular Weight: 754.85 g/mol
• Exact Mass: 754.25
• IUPAC Name: 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-2-carbonitrile
• SMILES: N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2oc3ccccc3c2c1-n1c2ccccc2c2c3c4ccccc4n(-c4ccccc4)c3ccc21
• InChI: InChI=1S/C52H30N6O/c53-31-34-30-39(52-55-50(32-16-4-1-5-17-32)54-51(56-52)33-18-6-2-7-19-33)49-47(38-24-12-15-27-44(38)59-49)48(34)58-41-26-14-11-23-37(41)46-43(58)29-28-42-45(46)36-22-10-13-25-40(36)57(42)35-20-8-3-9-21-35/h1-30H
• InChIKey: HTTPJFROTVAUCY-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 85.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.85
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-2-carbonitrile?

The IUPAC name of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-2-carbonitrile (CID 155159425) is 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-2-carbonitrile.

What is the SMILES notation for 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-2-carbonitrile?

The canonical SMILES for 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-2-carbonitrile is N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2oc3ccccc3c2c1-n1c2ccccc2c2c3c4ccccc4n(-c4ccccc4)c3ccc21.

What is the InChIKey of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-2-carbonitrile?

The InChIKey is HTTPJFROTVAUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N6O/c53-31-34-30-39(52-55-50(32-16-4-1-5-17-32)54-51(56-52)33-18-6-2-7-19-33)49-47(38-24-12-15-27-44(38)59-49)48(34)58-41-26-14-11-23-37(41)46-43(58)29-28-42-45(46)36-22-10-13-25-40(36)57(42)35-20-8-3-9-21-35/h1-30H.

What are the key properties of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-2-carbonitrile?

4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-2-carbonitrile has a molecular weight of 754.85 g/mol, XLogP of 12.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-2-carbonitrile is sourced from PubChem (CID 155159425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).