19-(2,3-diphenylquinoxalin-6-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene]

C58H35N3S — CID 146615957

About 19-(2,3-diphenylquinoxalin-6-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene]

19-(2,3-diphenylquinoxalin-6-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene] (PubChem CID 146615957) has the molecular formula C58H35N3S and a molecular weight of 806.01 g/mol. Its IUPAC name is 19-(2,3-diphenylquinoxalin-6-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene].

Molecular Properties

• Compound Name: 19-(2,3-diphenylquinoxalin-6-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene]
• PubChem CID: 146615957
• Molecular Formula: C58H35N3S
• Molecular Weight: 806.01 g/mol
• Exact Mass: 805.26
• IUPAC Name: 19-(2,3-diphenylquinoxalin-6-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene]
• SMILES: c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccccc6)c6ccc7c(c6c5c4)-c4ccccc4C74c5ccccc5Sc5ccccc54)cc3nc2-c2ccccc2)cc1
• InChI: InChI=1S/C58H35N3S/c1-4-16-36(17-5-1)55-42-30-31-47-54(41-22-10-11-23-44(41)58(47)45-24-12-14-26-51(45)62-52-27-15-13-25-46(52)58)53(42)43-34-39(28-32-48(43)59-55)40-29-33-49-50(35-40)61-57(38-20-8-3-9-21-38)56(60-49)37-18-6-2-7-19-37/h1-35H
• InChIKey: XTSSEOKRKCAJPA-UHFFFAOYSA-N
• XLogP: 14.83
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.01
LogP ≤ 5	14.83
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 19-(2,3-diphenylquinoxalin-6-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene]?

The IUPAC name of 19-(2,3-diphenylquinoxalin-6-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene] (CID 146615957) is 19-(2,3-diphenylquinoxalin-6-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene].

What is the SMILES notation for 19-(2,3-diphenylquinoxalin-6-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene]?

The canonical SMILES for 19-(2,3-diphenylquinoxalin-6-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene] is c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccccc6)c6ccc7c(c6c5c4)-c4ccccc4C74c5ccccc5Sc5ccccc54)cc3nc2-c2ccccc2)cc1.

What is the InChIKey of 19-(2,3-diphenylquinoxalin-6-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene]?

The InChIKey is XTSSEOKRKCAJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3S/c1-4-16-36(17-5-1)55-42-30-31-47-54(41-22-10-11-23-44(41)58(47)45-24-12-14-26-51(45)62-52-27-15-13-25-46(52)58)53(42)43-34-39(28-32-48(43)59-55)40-29-33-49-50(35-40)61-57(38-20-8-3-9-21-38)56(60-49)37-18-6-2-7-19-37/h1-35H.

What are the key properties of 19-(2,3-diphenylquinoxalin-6-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene]?

19-(2,3-diphenylquinoxalin-6-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene] has a molecular weight of 806.01 g/mol, XLogP of 14.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(2,3-diphenylquinoxalin-6-yl)-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-thioxanthene] is sourced from PubChem (CID 146615957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).