2-dibenzofuran-3-yl-3-(22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline

C44H24N2OS — CID 163798485

About 2-dibenzofuran-3-yl-3-(22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline

2-dibenzofuran-3-yl-3-(22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline (PubChem CID 163798485) has the molecular formula C44H24N2OS and a molecular weight of 628.76 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-3-(22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline.

Molecular Properties

• Compound Name: 2-dibenzofuran-3-yl-3-(22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline
• PubChem CID: 163798485
• Molecular Formula: C44H24N2OS
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.16
• IUPAC Name: 2-dibenzofuran-3-yl-3-(22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline
• SMILES: c1ccc2nc(-c3ccc4c(c3)oc3ccccc34)c(-c3ccc4c(ccc5ccc6c(ccc7sc8ccccc8c76)c54)c3)nc2c1
• InChI: InChI=1S/C44H24N2OS/c1-5-11-37-30(7-1)31-19-17-28(24-38(31)47-37)44-43(45-35-9-3-4-10-36(35)46-44)27-16-18-29-26(23-27)14-13-25-15-20-33-32(41(25)29)21-22-40-42(33)34-8-2-6-12-39(34)48-40/h1-24H
• InChIKey: NCWUPSHPKCYPOF-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-3-yl-3-(22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline?

The IUPAC name of 2-dibenzofuran-3-yl-3-(22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline (CID 163798485) is 2-dibenzofuran-3-yl-3-(22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline.

What is the SMILES notation for 2-dibenzofuran-3-yl-3-(22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline?

The canonical SMILES for 2-dibenzofuran-3-yl-3-(22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline is c1ccc2nc(-c3ccc4c(c3)oc3ccccc34)c(-c3ccc4c(ccc5ccc6c(ccc7sc8ccccc8c76)c54)c3)nc2c1.

What is the InChIKey of 2-dibenzofuran-3-yl-3-(22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline?

The InChIKey is NCWUPSHPKCYPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N2OS/c1-5-11-37-30(7-1)31-19-17-28(24-38(31)47-37)44-43(45-35-9-3-4-10-36(35)46-44)27-16-18-29-26(23-27)14-13-25-15-20-33-32(41(25)29)21-22-40-42(33)34-8-2-6-12-39(34)48-40/h1-24H.

What are the key properties of 2-dibenzofuran-3-yl-3-(22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline?

2-dibenzofuran-3-yl-3-(22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline has a molecular weight of 628.76 g/mol, XLogP of 12.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-3-yl-3-(22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline is sourced from PubChem (CID 163798485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).