8-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-7-(trideuteriomethyl)benzimidazol-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene

C45H35N3O2 — CID 176817417

About 8-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-7-(trideuteriomethyl)benzimidazol-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene

8-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-7-(trideuteriomethyl)benzimidazol-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene (PubChem CID 176817417) has the molecular formula C45H35N3O2 and a molecular weight of 652.81 g/mol. Its IUPAC name is 8-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-7-(trideuteriomethyl)benzimidazol-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 8-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-7-(trideuteriomethyl)benzimidazol-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
• PubChem CID: 176817417
• Molecular Formula: C45H35N3O2
• Molecular Weight: 652.81 g/mol
• Exact Mass: 652.29
• IUPAC Name: 8-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-7-(trideuteriomethyl)benzimidazol-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
• SMILES: [2H]C([2H])([2H])c1cccc2nc(-c3cccc4c3oc3nc5c(ccc6ccccc65)cc34)n(-c3c(C(C)C)cc4c(oc5ccccc54)c3C(C)C)c12
• InChI: InChI=1S/C45H35N3O2/c1-24(2)33-23-34-30-15-8-9-19-37(30)49-43(34)38(25(3)4)41(33)48-40-26(5)12-10-18-36(40)46-44(48)32-17-11-16-31-35-22-28-21-20-27-13-6-7-14-29(27)39(28)47-45(35)50-42(31)32/h6-25H,1-5H3/i5D3
• InChIKey: XNCOHYDZUGDBJG-VPYROQPTSA-N
• XLogP: 12.75
• TPSA: 56.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.81
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-7-(trideuteriomethyl)benzimidazol-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene?

The IUPAC name of 8-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-7-(trideuteriomethyl)benzimidazol-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene (CID 176817417) is 8-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-7-(trideuteriomethyl)benzimidazol-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene.

What is the SMILES notation for 8-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-7-(trideuteriomethyl)benzimidazol-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene?

The canonical SMILES for 8-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-7-(trideuteriomethyl)benzimidazol-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene is [2H]C([2H])([2H])c1cccc2nc(-c3cccc4c3oc3nc5c(ccc6ccccc65)cc34)n(-c3c(C(C)C)cc4c(oc5ccccc54)c3C(C)C)c12.

What is the InChIKey of 8-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-7-(trideuteriomethyl)benzimidazol-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene?

The InChIKey is XNCOHYDZUGDBJG-VPYROQPTSA-N. The full InChI is InChI=1S/C45H35N3O2/c1-24(2)33-23-34-30-15-8-9-19-37(30)49-43(34)38(25(3)4)41(33)48-40-26(5)12-10-18-36(40)46-44(48)32-17-11-16-31-35-22-28-21-20-27-13-6-7-14-29(27)39(28)47-45(35)50-42(31)32/h6-25H,1-5H3/i5D3.

What are the key properties of 8-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-7-(trideuteriomethyl)benzimidazol-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene?

8-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-7-(trideuteriomethyl)benzimidazol-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene has a molecular weight of 652.81 g/mol, XLogP of 12.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-7-(trideuteriomethyl)benzimidazol-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene is sourced from PubChem (CID 176817417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).