21-dibenzothiophen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

C32H18OS — CID 123660070

About 21-dibenzothiophen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

21-dibenzothiophen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (PubChem CID 123660070) has the molecular formula C32H18OS and a molecular weight of 450.56 g/mol. Its IUPAC name is 21-dibenzothiophen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 21-dibenzothiophen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
• PubChem CID: 123660070
• Molecular Formula: C32H18OS
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.11
• IUPAC Name: 21-dibenzothiophen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
• SMILES: c1ccc2c(c1)cc(-c1ccc3sc4ccccc4c3c1)c1cc3c(cc12)oc1ccccc13
• InChI: InChI=1S/C32H18OS/c1-2-8-21-19(7-1)15-24(20-13-14-32-28(16-20)23-10-4-6-12-31(23)34-32)25-17-27-22-9-3-5-11-29(22)33-30(27)18-26(21)25/h1-18H
• InChIKey: WVRZEOORYBRJCQ-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-dibenzothiophen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 21-dibenzothiophen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (CID 123660070) is 21-dibenzothiophen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 21-dibenzothiophen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 21-dibenzothiophen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is c1ccc2c(c1)cc(-c1ccc3sc4ccccc4c3c1)c1cc3c(cc12)oc1ccccc13.

What is the InChIKey of 21-dibenzothiophen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The InChIKey is WVRZEOORYBRJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18OS/c1-2-8-21-19(7-1)15-24(20-13-14-32-28(16-20)23-10-4-6-12-31(23)34-32)25-17-27-22-9-3-5-11-29(22)33-30(27)18-26(21)25/h1-18H.

What are the key properties of 21-dibenzothiophen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

21-dibenzothiophen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene has a molecular weight of 450.56 g/mol, XLogP of 9.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21-dibenzothiophen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 123660070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).