3-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)benzo[f]quinoxaline

C42H24N2S — CID 163531689

About 3-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)benzo[f]quinoxaline

3-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)benzo[f]quinoxaline (PubChem CID 163531689) has the molecular formula C42H24N2S and a molecular weight of 588.74 g/mol. Its IUPAC name is 3-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)benzo[f]quinoxaline.

Molecular Properties

• Compound Name: 3-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)benzo[f]quinoxaline
• PubChem CID: 163531689
• Molecular Formula: C42H24N2S
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.17
• IUPAC Name: 3-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)benzo[f]quinoxaline
• SMILES: c1ccc(-c2nc3ccc4ccccc4c3nc2-c2ccc3c(ccc4c3c3ccccc3c3sc5ccccc5c43)c2)cc1
• InChI: InChI=1S/C42H24N2S/c1-2-11-26(12-3-1)39-40(44-41-30-13-5-4-10-25(30)20-23-35(41)43-39)28-19-21-29-27(24-28)18-22-34-37(29)31-14-6-7-15-32(31)42-38(34)33-16-8-9-17-36(33)45-42/h1-24H
• InChIKey: DTNQORQCJBRRNG-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-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)benzo[f]quinoxaline?

The IUPAC name of 3-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)benzo[f]quinoxaline (CID 163531689) is 3-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)benzo[f]quinoxaline.

What is the SMILES notation for 3-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)benzo[f]quinoxaline?

The canonical SMILES for 3-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)benzo[f]quinoxaline is c1ccc(-c2nc3ccc4ccccc4c3nc2-c2ccc3c(ccc4c3c3ccccc3c3sc5ccccc5c43)c2)cc1.

What is the InChIKey of 3-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)benzo[f]quinoxaline?

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

What are the key properties of 3-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)benzo[f]quinoxaline?

3-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-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-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)benzo[f]quinoxaline is sourced from PubChem (CID 163531689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).