14-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]

C53H34N4S — CID 146615950

About 14-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]

14-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene] (PubChem CID 146615950) has the molecular formula C53H34N4S and a molecular weight of 758.95 g/mol. Its IUPAC name is 14-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene].

Molecular Properties

• Compound Name: 14-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]
• PubChem CID: 146615950
• Molecular Formula: C53H34N4S
• Molecular Weight: 758.95 g/mol
• Exact Mass: 758.25
• IUPAC Name: 14-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]
• SMILES: c1ccc(C2=NC(c3ccc(-c4nc5ccccc5c5cc6c(cc45)C4(c5ccccc5Sc5ccccc54)c4ccccc4-6)cc3)=NC(c3ccccc3)N2)cc1
• InChI: InChI=1S/C53H34N4S/c1-3-15-34(16-4-1)50-55-51(35-17-5-2-6-18-35)57-52(56-50)36-29-27-33(28-30-36)49-41-32-45-40(31-39(41)38-20-8-12-24-46(38)54-49)37-19-7-9-21-42(37)53(45)43-22-10-13-25-47(43)58-48-26-14-11-23-44(48)53/h1-32,50H,(H,55,56,57)
• InChIKey: BCXWWWQKPLRKSN-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 49.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.95
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	1
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 14-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]?

The IUPAC name of 14-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene] (CID 146615950) is 14-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene].

What is the SMILES notation for 14-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]?

The canonical SMILES for 14-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene] is c1ccc(C2=NC(c3ccc(-c4nc5ccccc5c5cc6c(cc45)C4(c5ccccc5Sc5ccccc54)c4ccccc4-6)cc3)=NC(c3ccccc3)N2)cc1.

What is the InChIKey of 14-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]?

The InChIKey is BCXWWWQKPLRKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4S/c1-3-15-34(16-4-1)50-55-51(35-17-5-2-6-18-35)57-52(56-50)36-29-27-33(28-30-36)49-41-32-45-40(31-39(41)38-20-8-12-24-46(38)54-49)37-19-7-9-21-42(37)53(45)43-22-10-13-25-47(43)58-48-26-14-11-23-44(48)53/h1-32,50H,(H,55,56,57).

What are the key properties of 14-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]?

14-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene] has a molecular weight of 758.95 g/mol, XLogP of 12.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene] is sourced from PubChem (CID 146615950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).