5-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

C44H24S3 — CID 122427494

About 5-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

5-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (PubChem CID 122427494) has the molecular formula C44H24S3 and a molecular weight of 648.88 g/mol. Its IUPAC name is 5-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 5-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
• PubChem CID: 122427494
• Molecular Formula: C44H24S3
• Molecular Weight: 648.88 g/mol
• Exact Mass: 648.10
• IUPAC Name: 5-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
• SMILES: c1ccc2c(c1)sc1cc(-c3c4ccccc4c(-c4ccc5sc6ccc7c8ccccc8sc7c6c5c4)c4ccccc34)ccc12
• InChI: InChI=1S/C44H24S3/c1-3-13-32-30(11-1)41(25-18-21-38-35(23-25)43-39(45-38)22-20-34-28-10-6-8-16-37(28)47-44(34)43)31-12-2-4-14-33(31)42(32)26-17-19-29-27-9-5-7-15-36(27)46-40(29)24-26/h1-24H
• InChIKey: ODXTYUGZPJZTCO-UHFFFAOYSA-N
• XLogP: 14.43
• TPSA: 0.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.88
LogP ≤ 5	14.43
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 5-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?

The IUPAC name of 5-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (CID 122427494) is 5-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.

What is the SMILES notation for 5-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?

The canonical SMILES for 5-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is c1ccc2c(c1)sc1cc(-c3c4ccccc4c(-c4ccc5sc6ccc7c8ccccc8sc7c6c5c4)c4ccccc34)ccc12.

What is the InChIKey of 5-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?

The InChIKey is ODXTYUGZPJZTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24S3/c1-3-13-32-30(11-1)41(25-18-21-38-35(23-25)43-39(45-38)22-20-34-28-10-6-8-16-37(28)47-44(34)43)31-12-2-4-14-33(31)42(32)26-17-19-29-27-9-5-7-15-36(27)46-40(29)24-26/h1-24H.

What are the key properties of 5-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?

5-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene has a molecular weight of 648.88 g/mol, XLogP of 14.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(10-dibenzothiophen-3-ylanthracen-9-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is sourced from PubChem (CID 122427494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).