11-dibenzofuran-2-yl-4-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

C43H23NO2S — CID 123263687

About 11-dibenzofuran-2-yl-4-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

11-dibenzofuran-2-yl-4-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one (PubChem CID 123263687) has the molecular formula C43H23NO2S and a molecular weight of 617.73 g/mol. Its IUPAC name is 11-dibenzofuran-2-yl-4-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one.

Molecular Properties

• Compound Name: 11-dibenzofuran-2-yl-4-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• PubChem CID: 123263687
• Molecular Formula: C43H23NO2S
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.14
• IUPAC Name: 11-dibenzofuran-2-yl-4-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• SMILES: O=c1c2ccccc2c2c(-c3ccc4oc5ccccc5c4c3)ccc3c4ccc(-c5ccc6sc7ccccc7c6c5)cc4n1c32
• InChI: InChI=1S/C43H23NO2S/c45-43-33-10-2-1-9-31(33)41-27(26-14-19-38-34(22-26)29-7-3-5-11-37(29)46-38)17-18-32-28-16-13-25(23-36(28)44(43)42(32)41)24-15-20-40-35(21-24)30-8-4-6-12-39(30)47-40/h1-23H
• InChIKey: KYODYOIMEZIIQQ-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 34.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-dibenzofuran-2-yl-4-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?

The IUPAC name of 11-dibenzofuran-2-yl-4-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one (CID 123263687) is 11-dibenzofuran-2-yl-4-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one.

What is the SMILES notation for 11-dibenzofuran-2-yl-4-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?

The canonical SMILES for 11-dibenzofuran-2-yl-4-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one is O=c1c2ccccc2c2c(-c3ccc4oc5ccccc5c4c3)ccc3c4ccc(-c5ccc6sc7ccccc7c6c5)cc4n1c32.

What is the InChIKey of 11-dibenzofuran-2-yl-4-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?

The InChIKey is KYODYOIMEZIIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23NO2S/c45-43-33-10-2-1-9-31(33)41-27(26-14-19-38-34(22-26)29-7-3-5-11-37(29)46-38)17-18-32-28-16-13-25(23-36(28)44(43)42(32)41)24-15-20-40-35(21-24)30-8-4-6-12-39(30)47-40/h1-23H.

What are the key properties of 11-dibenzofuran-2-yl-4-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?

11-dibenzofuran-2-yl-4-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one has a molecular weight of 617.73 g/mol, XLogP of 11.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-dibenzofuran-2-yl-4-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one is sourced from PubChem (CID 123263687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).