19-(10-dibenzofuran-2-ylanthracen-9-yl)-9-oxa-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene

C48H26O2S — CID 163606299

About 19-(10-dibenzofuran-2-ylanthracen-9-yl)-9-oxa-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene

19-(10-dibenzofuran-2-ylanthracen-9-yl)-9-oxa-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene (PubChem CID 163606299) has the molecular formula C48H26O2S and a molecular weight of 666.80 g/mol. Its IUPAC name is 19-(10-dibenzofuran-2-ylanthracen-9-yl)-9-oxa-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene.

Molecular Properties

• Compound Name: 19-(10-dibenzofuran-2-ylanthracen-9-yl)-9-oxa-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene
• PubChem CID: 163606299
• Molecular Formula: C48H26O2S
• Molecular Weight: 666.80 g/mol
• Exact Mass: 666.17
• IUPAC Name: 19-(10-dibenzofuran-2-ylanthracen-9-yl)-9-oxa-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene
• SMILES: c1ccc2c(c1)oc1ccc(-c3c4ccccc4c(-c4ccc5sc6c(ccc7ccc8oc9ccccc9c8c76)c5c4)c4ccccc34)cc12
• InChI: InChI=1S/C48H26O2S/c1-3-12-33-31(10-1)44(28-19-22-41-37(25-28)30-9-5-7-15-39(30)49-41)32-11-2-4-13-34(32)45(33)29-20-24-43-38(26-29)35-21-17-27-18-23-42-47(46(27)48(35)51-43)36-14-6-8-16-40(36)50-42/h1-26H
• InChIKey: MSJYNUSDYKVNAF-UHFFFAOYSA-N
• XLogP: 14.65
• TPSA: 26.28 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.80
LogP ≤ 5	14.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-(10-dibenzofuran-2-ylanthracen-9-yl)-9-oxa-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene?

The IUPAC name of 19-(10-dibenzofuran-2-ylanthracen-9-yl)-9-oxa-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene (CID 163606299) is 19-(10-dibenzofuran-2-ylanthracen-9-yl)-9-oxa-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene.

What is the SMILES notation for 19-(10-dibenzofuran-2-ylanthracen-9-yl)-9-oxa-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene?

The canonical SMILES for 19-(10-dibenzofuran-2-ylanthracen-9-yl)-9-oxa-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene is c1ccc2c(c1)oc1ccc(-c3c4ccccc4c(-c4ccc5sc6c(ccc7ccc8oc9ccccc9c8c76)c5c4)c4ccccc34)cc12.

What is the InChIKey of 19-(10-dibenzofuran-2-ylanthracen-9-yl)-9-oxa-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene?

The InChIKey is MSJYNUSDYKVNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26O2S/c1-3-12-33-31(10-1)44(28-19-22-41-37(25-28)30-9-5-7-15-39(30)49-41)32-11-2-4-13-34(32)45(33)29-20-24-43-38(26-29)35-21-17-27-18-23-42-47(46(27)48(35)51-43)36-14-6-8-16-40(36)50-42/h1-26H.

What are the key properties of 19-(10-dibenzofuran-2-ylanthracen-9-yl)-9-oxa-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene?

19-(10-dibenzofuran-2-ylanthracen-9-yl)-9-oxa-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene has a molecular weight of 666.80 g/mol, XLogP of 14.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(10-dibenzofuran-2-ylanthracen-9-yl)-9-oxa-23-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene is sourced from PubChem (CID 163606299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).