7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene

C45H28N4O2 — CID 163770394

About 7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene

7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene (PubChem CID 163770394) has the molecular formula C45H28N4O2 and a molecular weight of 656.75 g/mol. Its IUPAC name is 7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene.

Molecular Properties

• Compound Name: 7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
• PubChem CID: 163770394
• Molecular Formula: C45H28N4O2
• Molecular Weight: 656.75 g/mol
• Exact Mass: 656.22
• IUPAC Name: 7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
• SMILES: C1=CC2C(c3ccccc3N2c2ccccc2)c2c1oc1c(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccccc45)n3)cccc21
• InChI: InChI=1S/C45H28N4O2/c1-3-12-27(13-4-1)43-46-44(28-22-23-31-30-16-8-10-21-37(30)50-39(31)26-28)48-45(47-43)34-19-11-18-33-41-38(51-42(33)34)25-24-36-40(41)32-17-7-9-20-35(32)49(36)29-14-5-2-6-15-29/h1-26,36,40H
• InChIKey: PSJOTVHOUMAYOD-UHFFFAOYSA-N
• XLogP: 11.20
• TPSA: 68.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.75
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene?

The IUPAC name of 7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene (CID 163770394) is 7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene.

What is the SMILES notation for 7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene?

The canonical SMILES for 7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene is C1=CC2C(c3ccccc3N2c2ccccc2)c2c1oc1c(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccccc45)n3)cccc21.

What is the InChIKey of 7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene?

The InChIKey is PSJOTVHOUMAYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4O2/c1-3-12-27(13-4-1)43-46-44(28-22-23-31-30-16-8-10-21-37(30)50-39(31)26-28)48-45(47-43)34-19-11-18-33-41-38(51-42(33)34)25-24-36-40(41)32-17-7-9-20-35(32)49(36)29-14-5-2-6-15-29/h1-26,36,40H.

What are the key properties of 7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene?

7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene has a molecular weight of 656.75 g/mol, XLogP of 11.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene is sourced from PubChem (CID 163770394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).