2-dibenzofuran-1-yl-4-phenyl-6-(20,20,21,21-tetramethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl)-1,3,5-triazine

C45H33N3O2 — CID 163495186

About 2-dibenzofuran-1-yl-4-phenyl-6-(20,20,21,21-tetramethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl)-1,3,5-triazine

2-dibenzofuran-1-yl-4-phenyl-6-(20,20,21,21-tetramethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl)-1,3,5-triazine (PubChem CID 163495186) has the molecular formula C45H33N3O2 and a molecular weight of 647.78 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-phenyl-6-(20,20,21,21-tetramethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-1-yl-4-phenyl-6-(20,20,21,21-tetramethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl)-1,3,5-triazine
• PubChem CID: 163495186
• Molecular Formula: C45H33N3O2
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.26
• IUPAC Name: 2-dibenzofuran-1-yl-4-phenyl-6-(20,20,21,21-tetramethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl)-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2ccc3oc4ccc(-c5nc(-c6ccccc6)nc(-c6cccc7oc8ccccc8c67)n5)cc4c3c2C1(C)C
• InChI: InChI=1S/C45H33N3O2/c1-44(2)33-18-10-8-15-28(33)29-22-24-37-39(40(29)45(44,3)4)32-25-27(21-23-35(32)50-37)42-46-41(26-13-6-5-7-14-26)47-43(48-42)31-17-12-20-36-38(31)30-16-9-11-19-34(30)49-36/h5-25H,1-4H3
• InChIKey: CQBUEPBNCWWDMG-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-4-phenyl-6-(20,20,21,21-tetramethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl)-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-1-yl-4-phenyl-6-(20,20,21,21-tetramethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl)-1,3,5-triazine (CID 163495186) is 2-dibenzofuran-1-yl-4-phenyl-6-(20,20,21,21-tetramethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl)-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-1-yl-4-phenyl-6-(20,20,21,21-tetramethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl)-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-1-yl-4-phenyl-6-(20,20,21,21-tetramethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl)-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc3oc4ccc(-c5nc(-c6ccccc6)nc(-c6cccc7oc8ccccc8c67)n5)cc4c3c2C1(C)C.

What is the InChIKey of 2-dibenzofuran-1-yl-4-phenyl-6-(20,20,21,21-tetramethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl)-1,3,5-triazine?

The InChIKey is CQBUEPBNCWWDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3O2/c1-44(2)33-18-10-8-15-28(33)29-22-24-37-39(40(29)45(44,3)4)32-25-27(21-23-35(32)50-37)42-46-41(26-13-6-5-7-14-26)47-43(48-42)31-17-12-20-36-38(31)30-16-9-11-19-34(30)49-36/h5-25H,1-4H3.

What are the key properties of 2-dibenzofuran-1-yl-4-phenyl-6-(20,20,21,21-tetramethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl)-1,3,5-triazine?

2-dibenzofuran-1-yl-4-phenyl-6-(20,20,21,21-tetramethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl)-1,3,5-triazine has a molecular weight of 647.78 g/mol, XLogP of 11.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-1-yl-4-phenyl-6-(20,20,21,21-tetramethyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl)-1,3,5-triazine is sourced from PubChem (CID 163495186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).