4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(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)dibenzofuran-3-carbonitrile

C46H25N5O2 — CID 155159717

About 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(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)dibenzofuran-3-carbonitrile

4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(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)dibenzofuran-3-carbonitrile (PubChem CID 155159717) has the molecular formula C46H25N5O2 and a molecular weight of 679.74 g/mol. Its IUPAC name is 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(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)dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(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)dibenzofuran-3-carbonitrile
• PubChem CID: 155159717
• Molecular Formula: C46H25N5O2
• Molecular Weight: 679.74 g/mol
• Exact Mass: 679.20
• IUPAC Name: 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(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)dibenzofuran-3-carbonitrile
• SMILES: N#Cc1cc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c2c(oc3ccccc32)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C46H25N5O2/c47-26-29-25-35(51-33-20-10-7-17-30(33)40-34(51)23-24-38-42(40)32-19-9-11-21-36(32)52-38)41-31-18-8-12-22-37(31)53-43(41)39(29)46-49-44(27-13-3-1-4-14-27)48-45(50-46)28-15-5-2-6-16-28/h1-25H
• InChIKey: WSCBMMUEVQREJR-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 93.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.74
LogP ≤ 5	11.64
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-(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)dibenzofuran-3-carbonitrile?

The IUPAC name of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(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)dibenzofuran-3-carbonitrile (CID 155159717) is 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(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)dibenzofuran-3-carbonitrile.

What is the SMILES notation for 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(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)dibenzofuran-3-carbonitrile?

The canonical SMILES for 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(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)dibenzofuran-3-carbonitrile is N#Cc1cc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c2c(oc3ccccc32)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(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)dibenzofuran-3-carbonitrile?

The InChIKey is WSCBMMUEVQREJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25N5O2/c47-26-29-25-35(51-33-20-10-7-17-30(33)40-34(51)23-24-38-42(40)32-19-9-11-21-36(32)52-38)41-31-18-8-12-22-37(31)53-43(41)39(29)46-49-44(27-13-3-1-4-14-27)48-45(50-46)28-15-5-2-6-16-28/h1-25H.

What are the key properties of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(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)dibenzofuran-3-carbonitrile?

4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(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)dibenzofuran-3-carbonitrile has a molecular weight of 679.74 g/mol, XLogP of 11.64, 4 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-(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)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 155159717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).