3-[10-(3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)anthracen-9-yl]dibenzofuran

C48H26OS2 — CID 163733044

About 3-[10-(3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)anthracen-9-yl]dibenzofuran

3-[10-(3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)anthracen-9-yl]dibenzofuran (PubChem CID 163733044) has the molecular formula C48H26OS2 and a molecular weight of 682.87 g/mol. Its IUPAC name is 3-[10-(3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 3-[10-(3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)anthracen-9-yl]dibenzofuran
• PubChem CID: 163733044
• Molecular Formula: C48H26OS2
• Molecular Weight: 682.87 g/mol
• Exact Mass: 682.14
• IUPAC Name: 3-[10-(3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)anthracen-9-yl]dibenzofuran
• SMILES: c1ccc2c(c1)oc1cc(-c3c4ccccc4c(-c4ccc5sc6cc7ccc8c9ccccc9sc8c7cc6c5c4)c4ccccc34)ccc12
• InChI: InChI=1S/C48H26OS2/c1-3-13-35-33(11-1)46(34-12-2-4-14-36(34)47(35)29-18-20-31-30-9-5-7-15-41(30)49-42(31)24-29)28-19-22-44-39(23-28)40-26-38-27(25-45(40)50-44)17-21-37-32-10-6-8-16-43(32)51-48(37)38/h1-26H
• InChIKey: KEBMPTBAWZVMCM-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 3-[10-(3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 3-[10-(3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)anthracen-9-yl]dibenzofuran (CID 163733044) is 3-[10-(3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)anthracen-9-yl]dibenzofuran.

What is the SMILES notation for 3-[10-(3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)anthracen-9-yl]dibenzofuran?

The canonical SMILES for 3-[10-(3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)anthracen-9-yl]dibenzofuran is c1ccc2c(c1)oc1cc(-c3c4ccccc4c(-c4ccc5sc6cc7ccc8c9ccccc9sc8c7cc6c5c4)c4ccccc34)ccc12.

What is the InChIKey of 3-[10-(3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)anthracen-9-yl]dibenzofuran?

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

What are the key properties of 3-[10-(3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)anthracen-9-yl]dibenzofuran?

3-[10-(3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-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 3-[10-(3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 163733044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).