2-dibenzofuran-4-yl-4-phenyl-6-[4-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)phenyl]-1,3,5-triazine

C51H31N5O — CID 165151184

About 2-dibenzofuran-4-yl-4-phenyl-6-[4-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)phenyl]-1,3,5-triazine

2-dibenzofuran-4-yl-4-phenyl-6-[4-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)phenyl]-1,3,5-triazine (PubChem CID 165151184) has the molecular formula C51H31N5O and a molecular weight of 729.84 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-4-phenyl-6-[4-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-4-yl-4-phenyl-6-[4-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)phenyl]-1,3,5-triazine
• PubChem CID: 165151184
• Molecular Formula: C51H31N5O
• Molecular Weight: 729.84 g/mol
• Exact Mass: 729.25
• IUPAC Name: 2-dibenzofuran-4-yl-4-phenyl-6-[4-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)C4c6ccccc6C5c5cc(-c6ncccn6)ccc54)cc3)nc(-c3cccc4c3oc3ccccc34)n2)cc1
• InChI: InChI=1S/C51H31N5O/c1-2-10-31(11-3-1)49-54-50(56-51(55-49)41-16-8-15-40-35-12-6-7-17-44(35)57-47(40)41)32-20-18-30(19-21-32)33-22-24-38-42(28-33)45-36-13-4-5-14-37(36)46(38)43-29-34(23-25-39(43)45)48-52-26-9-27-53-48/h1-29,45-46H
• InChIKey: IXINWYNWTVJVLF-UHFFFAOYSA-N
• XLogP: 11.88
• TPSA: 77.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.84
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-4-yl-4-phenyl-6-[4-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-4-yl-4-phenyl-6-[4-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)phenyl]-1,3,5-triazine (CID 165151184) is 2-dibenzofuran-4-yl-4-phenyl-6-[4-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-4-yl-4-phenyl-6-[4-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-4-yl-4-phenyl-6-[4-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)phenyl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)C4c6ccccc6C5c5cc(-c6ncccn6)ccc54)cc3)nc(-c3cccc4c3oc3ccccc34)n2)cc1.

What is the InChIKey of 2-dibenzofuran-4-yl-4-phenyl-6-[4-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)phenyl]-1,3,5-triazine?

The InChIKey is IXINWYNWTVJVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5O/c1-2-10-31(11-3-1)49-54-50(56-51(55-49)41-16-8-15-40-35-12-6-7-17-44(35)57-47(40)41)32-20-18-30(19-21-32)33-22-24-38-42(28-33)45-36-13-4-5-14-37(36)46(38)43-29-34(23-25-39(43)45)48-52-26-9-27-53-48/h1-29,45-46H.

What are the key properties of 2-dibenzofuran-4-yl-4-phenyl-6-[4-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)phenyl]-1,3,5-triazine?

2-dibenzofuran-4-yl-4-phenyl-6-[4-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)phenyl]-1,3,5-triazine has a molecular weight of 729.84 g/mol, XLogP of 11.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-4-yl-4-phenyl-6-[4-(11-pyrimidin-2-yl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 165151184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).