4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]

C59H36N4S — CID 164737297

About 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]

4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene] (PubChem CID 164737297) has the molecular formula C59H36N4S and a molecular weight of 833.03 g/mol. Its IUPAC name is 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene].

Molecular Properties

• Compound Name: 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]
• PubChem CID: 164737297
• Molecular Formula: C59H36N4S
• Molecular Weight: 833.03 g/mol
• Exact Mass: 832.27
• IUPAC Name: 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4-c4c(ccc6c(-c7ccccc7)nc7ccccc7c46)C54c5ccccc5Sc5ccccc54)cc3)n2)cc1
• InChI: InChI=1S/C59H36N4S/c1-4-17-38(18-5-1)55-44-35-36-48-54(52(44)43-23-10-13-28-49(43)60-55)53-42(24-16-27-47(53)59(48)45-25-11-14-29-50(45)64-51-30-15-12-26-46(51)59)37-31-33-41(34-32-37)58-62-56(39-19-6-2-7-20-39)61-57(63-58)40-21-8-3-9-22-40/h1-36H
• InChIKey: KKAYESSKLCXFFK-UHFFFAOYSA-N
• XLogP: 14.74
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.03
LogP ≤ 5	14.74
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 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]?

The IUPAC name of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene] (CID 164737297) is 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene].

What is the SMILES notation for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]?

The canonical SMILES for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene] is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4-c4c(ccc6c(-c7ccccc7)nc7ccccc7c46)C54c5ccccc5Sc5ccccc54)cc3)n2)cc1.

What is the InChIKey of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]?

The InChIKey is KKAYESSKLCXFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4S/c1-4-17-38(18-5-1)55-44-35-36-48-54(52(44)43-23-10-13-28-49(43)60-55)53-42(24-16-27-47(53)59(48)45-25-11-14-29-50(45)64-51-30-15-12-26-46(51)59)37-31-33-41(34-32-37)58-62-56(39-19-6-2-7-20-39)61-57(63-58)40-21-8-3-9-22-40/h1-36H.

What are the key properties of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]?

4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene] has a molecular weight of 833.03 g/mol, XLogP of 14.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene] is sourced from PubChem (CID 164737297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).