2-[10-(9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)anthracen-9-yl]dibenzofuran

C48H26OS2 — CID 163780356

About 2-[10-(9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)anthracen-9-yl]dibenzofuran

2-[10-(9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)anthracen-9-yl]dibenzofuran (PubChem CID 163780356) has the molecular formula C48H26OS2 and a molecular weight of 682.87 g/mol. Its IUPAC name is 2-[10-(9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 2-[10-(9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)anthracen-9-yl]dibenzofuran
• PubChem CID: 163780356
• Molecular Formula: C48H26OS2
• Molecular Weight: 682.87 g/mol
• Exact Mass: 682.14
• IUPAC Name: 2-[10-(9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)anthracen-9-yl]dibenzofuran
• SMILES: c1ccc2c(c1)oc1ccc(-c3c4ccccc4c(-c4ccc5sc6cc7c(ccc8sc9ccccc9c87)cc6c5c4)c4ccccc34)cc12
• InChI: InChI=1S/C48H26OS2/c1-3-12-33-31(10-1)46(28-17-20-41-37(24-28)30-9-5-7-15-40(30)49-41)32-11-2-4-13-34(32)47(33)29-19-21-43-38(25-29)39-23-27-18-22-44-48(36(27)26-45(39)51-43)35-14-6-8-16-42(35)50-44/h1-26H
• InChIKey: QVPNXJSUVBPCRM-UHFFFAOYSA-N
• XLogP: 15.12
• TPSA: 13.14 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.87
LogP ≤ 5	15.12
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 2-[10-(9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 2-[10-(9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)anthracen-9-yl]dibenzofuran (CID 163780356) is 2-[10-(9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)anthracen-9-yl]dibenzofuran.

What is the SMILES notation for 2-[10-(9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)anthracen-9-yl]dibenzofuran?

The canonical SMILES for 2-[10-(9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)anthracen-9-yl]dibenzofuran is c1ccc2c(c1)oc1ccc(-c3c4ccccc4c(-c4ccc5sc6cc7c(ccc8sc9ccccc9c87)cc6c5c4)c4ccccc34)cc12.

What is the InChIKey of 2-[10-(9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)anthracen-9-yl]dibenzofuran?

The InChIKey is QVPNXJSUVBPCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26OS2/c1-3-12-33-31(10-1)46(28-17-20-41-37(24-28)30-9-5-7-15-40(30)49-41)32-11-2-4-13-34(32)47(33)29-19-21-43-38(25-29)39-23-27-18-22-44-48(36(27)26-45(39)51-43)35-14-6-8-16-42(35)50-44/h1-26H.

What are the key properties of 2-[10-(9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)anthracen-9-yl]dibenzofuran?

2-[10-(9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)anthracen-9-yl]dibenzofuran has a molecular weight of 682.87 g/mol, XLogP of 15.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-(9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 163780356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).