2-[8-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine

C45H25N3O3 — CID 146431714

About 2-[8-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine

2-[8-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 146431714) has the molecular formula C45H25N3O3 and a molecular weight of 655.71 g/mol. Its IUPAC name is 2-[8-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[8-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 146431714
• Molecular Formula: C45H25N3O3
• Molecular Weight: 655.71 g/mol
• Exact Mass: 655.19
• IUPAC Name: 2-[8-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccc(-c6cccc7c6oc6cc8oc9ccccc9c8cc67)cc5c34)n2)cc1
• InChI: InChI=1S/C45H25N3O3/c1-3-11-26(12-4-1)43-46-44(27-13-5-2-6-14-27)48-45(47-43)32-18-10-20-38-41(32)35-23-28(21-22-37(35)49-38)29-16-9-17-31-34-24-33-30-15-7-8-19-36(30)50-39(33)25-40(34)51-42(29)31/h1-25H
• InChIKey: YMJILFCUAIITPO-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 78.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.71
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[8-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[8-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine (CID 146431714) is 2-[8-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[8-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[8-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccc(-c6cccc7c6oc6cc8oc9ccccc9c8cc67)cc5c34)n2)cc1.

What is the InChIKey of 2-[8-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is YMJILFCUAIITPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N3O3/c1-3-11-26(12-4-1)43-46-44(27-13-5-2-6-14-27)48-45(47-43)32-18-10-20-38-41(32)35-23-28(21-22-37(35)49-38)29-16-9-17-31-34-24-33-30-15-7-8-19-36(30)50-39(33)25-40(34)51-42(29)31/h1-25H.

What are the key properties of 2-[8-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?

2-[8-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 655.71 g/mol, XLogP of 12.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 146431714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).