2-dibenzofuran-4-yl-4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(3-phenylphenyl)-1,3,5-triazine

C47H29N3O — CID 174262887

About 2-dibenzofuran-4-yl-4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(3-phenylphenyl)-1,3,5-triazine

2-dibenzofuran-4-yl-4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 174262887) has the molecular formula C47H29N3O and a molecular weight of 651.77 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-4-yl-4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 174262887
• Molecular Formula: C47H29N3O
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.23
• IUPAC Name: 2-dibenzofuran-4-yl-4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4cccc5c4oc4ccccc45)nc(C45c6ccccc6C(c6ccccc64)c4ccccc45)n3)c2)cc1
• InChI: InChI=1S/C47H29N3O/c1-2-14-29(15-3-1)30-16-12-17-31(28-30)44-48-45(37-23-13-22-33-32-18-7-11-27-41(32)51-43(33)37)50-46(49-44)47-38-24-8-4-19-34(38)42(35-20-5-9-25-39(35)47)36-21-6-10-26-40(36)47/h1-28,42H
• InChIKey: DUDDNGXUDVNKFP-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-4-yl-4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(3-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-4-yl-4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(3-phenylphenyl)-1,3,5-triazine (CID 174262887) is 2-dibenzofuran-4-yl-4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(3-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-4-yl-4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(3-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-4-yl-4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(3-phenylphenyl)-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4cccc5c4oc4ccccc45)nc(C45c6ccccc6C(c6ccccc64)c4ccccc45)n3)c2)cc1.

What is the InChIKey of 2-dibenzofuran-4-yl-4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(3-phenylphenyl)-1,3,5-triazine?

The InChIKey is DUDDNGXUDVNKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O/c1-2-14-29(15-3-1)30-16-12-17-31(28-30)44-48-45(37-23-13-22-33-32-18-7-11-27-41(32)51-43(33)37)50-46(49-44)47-38-24-8-4-19-34(38)42(35-20-5-9-25-39(35)47)36-21-6-10-26-40(36)47/h1-28,42H.

What are the key properties of 2-dibenzofuran-4-yl-4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(3-phenylphenyl)-1,3,5-triazine?

2-dibenzofuran-4-yl-4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 651.77 g/mol, XLogP of 10.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-4-yl-4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 174262887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).