16-(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'-xanthene]

C53H32N4O — CID 164737389

About 16-(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'-xanthene]

16-(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'-xanthene] (PubChem CID 164737389) has the molecular formula C53H32N4O and a molecular weight of 740.87 g/mol. Its IUPAC name is 16-(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'-xanthene].

Molecular Properties

• Compound Name: 16-(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'-xanthene]
• PubChem CID: 164737389
• Molecular Formula: C53H32N4O
• Molecular Weight: 740.87 g/mol
• Exact Mass: 740.26
• IUPAC Name: 16-(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'-xanthene]
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4nc(-c5ccccc5)c5c6c(ccc5c4c3)C3(c4ccccc4Oc4ccccc43)c3ccccc3-6)n2)cc1
• InChI: InChI=1S/C53H32N4O/c1-4-16-33(17-5-1)49-48-37(29-30-43-47(48)38-22-10-11-23-40(38)53(43)41-24-12-14-26-45(41)58-46-27-15-13-25-42(46)53)39-32-36(28-31-44(39)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: PGSZCXRHHWZBJM-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 60.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.87
LogP ≤ 5	12.71
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 16-(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'-xanthene]?

The IUPAC name of 16-(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'-xanthene] (CID 164737389) is 16-(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'-xanthene].

What is the SMILES notation for 16-(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'-xanthene]?

The canonical SMILES for 16-(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'-xanthene] is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4nc(-c5ccccc5)c5c6c(ccc5c4c3)C3(c4ccccc4Oc4ccccc43)c3ccccc3-6)n2)cc1.

What is the InChIKey of 16-(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'-xanthene]?

The InChIKey is PGSZCXRHHWZBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4O/c1-4-16-33(17-5-1)49-48-37(29-30-43-47(48)38-22-10-11-23-40(38)53(43)41-24-12-14-26-45(41)58-46-27-15-13-25-42(46)53)39-32-36(28-31-44(39)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 16-(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'-xanthene]?

16-(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'-xanthene] has a molecular weight of 740.87 g/mol, XLogP of 12.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(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'-xanthene] is sourced from PubChem (CID 164737389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).