17-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene]

C53H32N4S — CID 146615937

About 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene]

17-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene] (PubChem CID 146615937) has the molecular formula C53H32N4S and a molecular weight of 756.93 g/mol. Its IUPAC name is 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene].

Molecular Properties

• Compound Name: 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene]
• PubChem CID: 146615937
• Molecular Formula: C53H32N4S
• Molecular Weight: 756.93 g/mol
• Exact Mass: 756.23
• IUPAC Name: 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene]
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)nc(-c3ccccc3)c3c5c(ccc34)C3(c4ccccc4Sc4ccccc43)c3ccccc3-5)n2)cc1
• InChI: InChI=1S/C53H32N4S/c1-4-16-33(17-5-1)49-48-38(30-31-43-47(48)39-22-10-11-23-40(39)53(43)41-24-12-14-26-45(41)58-46-27-15-13-25-42(46)53)37-29-28-36(32-44(37)54-49)52-56-50(34-18-6-2-7-19-34)55-51(57-52)35-20-8-3-9-21-35/h1-32H
• InChIKey: UHLMRROBQACNDC-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.93
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene]?

The IUPAC name of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene] (CID 146615937) is 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene].

What is the SMILES notation for 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene]?

The canonical SMILES for 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene] is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)nc(-c3ccccc3)c3c5c(ccc34)C3(c4ccccc4Sc4ccccc43)c3ccccc3-5)n2)cc1.

What is the InChIKey of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene]?

The InChIKey is UHLMRROBQACNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4S/c1-4-16-33(17-5-1)49-48-38(30-31-43-47(48)39-22-10-11-23-40(39)53(43)41-24-12-14-26-45(41)58-46-27-15-13-25-42(46)53)37-29-28-36(32-44(37)54-49)52-56-50(34-18-6-2-7-19-34)55-51(57-52)35-20-8-3-9-21-35/h1-32H.

What are the key properties of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene]?

17-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene] has a molecular weight of 756.93 g/mol, XLogP of 13.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene] is sourced from PubChem (CID 146615937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).