11-dibenzofuran-1-yl-20-oxa-9-thia-1-aza-11-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-2(10),3,5,7,12(22),13,15(23),16,18-nonaen-21-one

C31H16BNO3S — CID 163254128

About 11-dibenzofuran-1-yl-20-oxa-9-thia-1-aza-11-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-2(10),3,5,7,12(22),13,15(23),16,18-nonaen-21-one

11-dibenzofuran-1-yl-20-oxa-9-thia-1-aza-11-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-2(10),3,5,7,12(22),13,15(23),16,18-nonaen-21-one (PubChem CID 163254128) has the molecular formula C31H16BNO3S and a molecular weight of 493.35 g/mol. Its IUPAC name is 11-dibenzofuran-1-yl-20-oxa-9-thia-1-aza-11-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-2(10),3,5,7,12(22),13,15(23),16,18-nonaen-21-one.

Molecular Properties

• Compound Name: 11-dibenzofuran-1-yl-20-oxa-9-thia-1-aza-11-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-2(10),3,5,7,12(22),13,15(23),16,18-nonaen-21-one
• PubChem CID: 163254128
• Molecular Formula: C31H16BNO3S
• Molecular Weight: 493.35 g/mol
• Exact Mass: 493.09
• IUPAC Name: 11-dibenzofuran-1-yl-20-oxa-9-thia-1-aza-11-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-2(10),3,5,7,12(22),13,15(23),16,18-nonaen-21-one
• SMILES: O=C1Oc2cccc3ccc4c(c23)N1c1c(sc2ccccc12)B4c1cccc2oc3ccccc3c12
• InChI: InChI=1S/C31H16BNO3S/c34-31-33-28-19-9-2-4-14-25(19)37-30(28)32(21-16-15-17-7-5-12-23(36-31)26(17)29(21)33)20-10-6-13-24-27(20)18-8-1-3-11-22(18)35-24/h1-16H
• InChIKey: NKEDWLFJGRGZHE-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 42.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.35
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-dibenzofuran-1-yl-20-oxa-9-thia-1-aza-11-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-2(10),3,5,7,12(22),13,15(23),16,18-nonaen-21-one?

The IUPAC name of 11-dibenzofuran-1-yl-20-oxa-9-thia-1-aza-11-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-2(10),3,5,7,12(22),13,15(23),16,18-nonaen-21-one (CID 163254128) is 11-dibenzofuran-1-yl-20-oxa-9-thia-1-aza-11-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-2(10),3,5,7,12(22),13,15(23),16,18-nonaen-21-one.

What is the SMILES notation for 11-dibenzofuran-1-yl-20-oxa-9-thia-1-aza-11-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-2(10),3,5,7,12(22),13,15(23),16,18-nonaen-21-one?

The canonical SMILES for 11-dibenzofuran-1-yl-20-oxa-9-thia-1-aza-11-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-2(10),3,5,7,12(22),13,15(23),16,18-nonaen-21-one is O=C1Oc2cccc3ccc4c(c23)N1c1c(sc2ccccc12)B4c1cccc2oc3ccccc3c12.

What is the InChIKey of 11-dibenzofuran-1-yl-20-oxa-9-thia-1-aza-11-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-2(10),3,5,7,12(22),13,15(23),16,18-nonaen-21-one?

The InChIKey is NKEDWLFJGRGZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16BNO3S/c34-31-33-28-19-9-2-4-14-25(19)37-30(28)32(21-16-15-17-7-5-12-23(36-31)26(17)29(21)33)20-10-6-13-24-27(20)18-8-1-3-11-22(18)35-24/h1-16H.

What are the key properties of 11-dibenzofuran-1-yl-20-oxa-9-thia-1-aza-11-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-2(10),3,5,7,12(22),13,15(23),16,18-nonaen-21-one?

11-dibenzofuran-1-yl-20-oxa-9-thia-1-aza-11-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-2(10),3,5,7,12(22),13,15(23),16,18-nonaen-21-one has a molecular weight of 493.35 g/mol, XLogP of 6.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-dibenzofuran-1-yl-20-oxa-9-thia-1-aza-11-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-2(10),3,5,7,12(22),13,15(23),16,18-nonaen-21-one is sourced from PubChem (CID 163254128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).