10-(4,6-diphenylpyrimidin-2-yl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene

C57H36N6 — CID 164757226

About 10-(4,6-diphenylpyrimidin-2-yl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene

10-(4,6-diphenylpyrimidin-2-yl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene (PubChem CID 164757226) has the molecular formula C57H36N6 and a molecular weight of 804.96 g/mol. Its IUPAC name is 10-(4,6-diphenylpyrimidin-2-yl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 10-(4,6-diphenylpyrimidin-2-yl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene
• PubChem CID: 164757226
• Molecular Formula: C57H36N6
• Molecular Weight: 804.96 g/mol
• Exact Mass: 804.30
• IUPAC Name: 10-(4,6-diphenylpyrimidin-2-yl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene
• SMILES: c1ccc(-c2ccc3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4c5ccccc5c5cc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)ccc5n4c3c2)cc1
• InChI: InChI=1S/C57H36N6/c1-6-18-37(19-7-1)42-30-32-46-51(35-42)63-50-33-31-43(56-58-48(38-20-8-2-9-21-38)36-49(59-56)39-22-10-3-11-23-39)34-47(50)44-28-16-17-29-45(44)53(63)52(46)57-61-54(40-24-12-4-13-25-40)60-55(62-57)41-26-14-5-15-27-41/h1-36H
• InChIKey: LJYMFJZAMSOCBW-UHFFFAOYSA-N
• XLogP: 14.04
• TPSA: 68.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.96
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(4,6-diphenylpyrimidin-2-yl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene?

The IUPAC name of 10-(4,6-diphenylpyrimidin-2-yl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene (CID 164757226) is 10-(4,6-diphenylpyrimidin-2-yl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene.

What is the SMILES notation for 10-(4,6-diphenylpyrimidin-2-yl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene?

The canonical SMILES for 10-(4,6-diphenylpyrimidin-2-yl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene is c1ccc(-c2ccc3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4c5ccccc5c5cc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)ccc5n4c3c2)cc1.

What is the InChIKey of 10-(4,6-diphenylpyrimidin-2-yl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene?

The InChIKey is LJYMFJZAMSOCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N6/c1-6-18-37(19-7-1)42-30-32-46-51(35-42)63-50-33-31-43(56-58-48(38-20-8-2-9-21-38)36-49(59-56)39-22-10-3-11-23-39)34-47(50)44-28-16-17-29-45(44)53(63)52(46)57-61-54(40-24-12-4-13-25-40)60-55(62-57)41-26-14-5-15-27-41/h1-36H.

What are the key properties of 10-(4,6-diphenylpyrimidin-2-yl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene?

10-(4,6-diphenylpyrimidin-2-yl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene has a molecular weight of 804.96 g/mol, XLogP of 14.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4,6-diphenylpyrimidin-2-yl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene is sourced from PubChem (CID 164757226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).