3-phenyl-2-(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)benzo[f]quinoxaline

C42H24N2S — CID 164721432

About 3-phenyl-2-(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)benzo[f]quinoxaline

3-phenyl-2-(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)benzo[f]quinoxaline (PubChem CID 164721432) has the molecular formula C42H24N2S and a molecular weight of 588.74 g/mol. Its IUPAC name is 3-phenyl-2-(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)benzo[f]quinoxaline.

Molecular Properties

• Compound Name: 3-phenyl-2-(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)benzo[f]quinoxaline
• PubChem CID: 164721432
• Molecular Formula: C42H24N2S
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.17
• IUPAC Name: 3-phenyl-2-(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)benzo[f]quinoxaline
• SMILES: c1ccc(-c2nc3ccc4ccccc4c3nc2-c2ccc3c(ccc4ccc5c(ccc6sc7ccccc7c65)c43)c2)cc1
• InChI: InChI=1S/C42H24N2S/c1-2-9-27(10-3-1)40-41(44-42-31-11-5-4-8-25(31)18-22-35(42)43-40)29-17-19-30-28(24-29)15-14-26-16-20-33-32(38(26)30)21-23-37-39(33)34-12-6-7-13-36(34)45-37/h1-24H
• InChIKey: GLJOACBBJDMABU-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(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)benzo[f]quinoxaline?

The IUPAC name of 3-phenyl-2-(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)benzo[f]quinoxaline (CID 164721432) is 3-phenyl-2-(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)benzo[f]quinoxaline.

What is the SMILES notation for 3-phenyl-2-(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)benzo[f]quinoxaline?

The canonical SMILES for 3-phenyl-2-(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)benzo[f]quinoxaline is c1ccc(-c2nc3ccc4ccccc4c3nc2-c2ccc3c(ccc4ccc5c(ccc6sc7ccccc7c65)c43)c2)cc1.

What is the InChIKey of 3-phenyl-2-(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)benzo[f]quinoxaline?

The InChIKey is GLJOACBBJDMABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2S/c1-2-9-27(10-3-1)40-41(44-42-31-11-5-4-8-25(31)18-22-35(42)43-40)29-17-19-30-28(24-29)15-14-26-16-20-33-32(38(26)30)21-23-37-39(33)34-12-6-7-13-36(34)45-37/h1-24H.

What are the key properties of 3-phenyl-2-(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)benzo[f]quinoxaline?

3-phenyl-2-(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)benzo[f]quinoxaline has a molecular weight of 588.74 g/mol, XLogP of 11.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-2-(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)benzo[f]quinoxaline is sourced from PubChem (CID 164721432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).