14-[3-(4,6-diphenyl-1,3,5-triazin-2-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]

C53H32N4S — CID 146615923

About 14-[3-(4,6-diphenyl-1,3,5-triazin-2-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-[3-(4,6-diphenyl-1,3,5-triazin-2-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 146615923) has the molecular formula C53H32N4S and a molecular weight of 756.93 g/mol. Its IUPAC name is 14-[3-(4,6-diphenyl-1,3,5-triazin-2-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-[3-(4,6-diphenyl-1,3,5-triazin-2-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: 146615923
• Molecular Formula: C53H32N4S
• Molecular Weight: 756.93 g/mol
• Exact Mass: 756.23
• IUPAC Name: 14-[3-(4,6-diphenyl-1,3,5-triazin-2-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(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nc5ccccc5c5cc6c(cc45)C4(c5ccccc5Sc5ccccc54)c4ccccc4-6)c3)n2)cc1
• InChI: InChI=1S/C53H32N4S/c1-3-16-33(17-4-1)50-55-51(34-18-5-2-6-19-34)57-52(56-50)36-21-15-20-35(30-36)49-41-32-45-40(31-39(41)38-23-8-12-27-46(38)54-49)37-22-7-9-24-42(37)53(45)43-25-10-13-28-47(43)58-48-29-14-11-26-44(48)53/h1-32H
• InChIKey: VZXJTRWVFCJZRW-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 14-[3-(4,6-diphenyl-1,3,5-triazin-2-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-[3-(4,6-diphenyl-1,3,5-triazin-2-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 146615923) is 14-[3-(4,6-diphenyl-1,3,5-triazin-2-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-[3-(4,6-diphenyl-1,3,5-triazin-2-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-[3-(4,6-diphenyl-1,3,5-triazin-2-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(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nc5ccccc5c5cc6c(cc45)C4(c5ccccc5Sc5ccccc54)c4ccccc4-6)c3)n2)cc1.

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

What are the key properties of 14-[3-(4,6-diphenyl-1,3,5-triazin-2-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-[3-(4,6-diphenyl-1,3,5-triazin-2-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 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 14-[3-(4,6-diphenyl-1,3,5-triazin-2-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 146615923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).