19-[4-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene

C61H38N4 — CID 166584317

About 19-[4-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene

19-[4-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene (PubChem CID 166584317) has the molecular formula C61H38N4 and a molecular weight of 827.00 g/mol. Its IUPAC name is 19-[4-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene.

Molecular Properties

• Compound Name: 19-[4-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
• PubChem CID: 166584317
• Molecular Formula: C61H38N4
• Molecular Weight: 827.00 g/mol
• Exact Mass: 826.31
• IUPAC Name: 19-[4-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
• SMILES: c1ccc(-c2nc3ccc(-c4ccc(-c5nc(-c6ccc7ccccc7c6)cc(-c6ccc7ccccc7c6)n5)cc4)cc3c3c2ccc2c3c3ccccc3n2-c2ccccc2)cc1
• InChI: InChI=1S/C61H38N4/c1-3-15-42(16-4-1)60-51-32-34-57-59(50-21-11-12-22-56(50)65(57)49-19-5-2-6-20-49)58(51)52-37-46(31-33-53(52)62-60)41-23-27-43(28-24-41)61-63-54(47-29-25-39-13-7-9-17-44(39)35-47)38-55(64-61)48-30-26-40-14-8-10-18-45(40)36-48/h1-38H
• InChIKey: BNXBKFKFTIYTAS-UHFFFAOYSA-N
• XLogP: 15.92
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.00
LogP ≤ 5	15.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-[4-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

The IUPAC name of 19-[4-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene (CID 166584317) is 19-[4-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene.

What is the SMILES notation for 19-[4-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

The canonical SMILES for 19-[4-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene is c1ccc(-c2nc3ccc(-c4ccc(-c5nc(-c6ccc7ccccc7c6)cc(-c6ccc7ccccc7c6)n5)cc4)cc3c3c2ccc2c3c3ccccc3n2-c2ccccc2)cc1.

What is the InChIKey of 19-[4-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

The InChIKey is BNXBKFKFTIYTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N4/c1-3-15-42(16-4-1)60-51-32-34-57-59(50-21-11-12-22-56(50)65(57)49-19-5-2-6-20-49)58(51)52-37-46(31-33-53(52)62-60)41-23-27-43(28-24-41)61-63-54(47-29-25-39-13-7-9-17-44(39)35-47)38-55(64-61)48-30-26-40-14-8-10-18-45(40)36-48/h1-38H.

What are the key properties of 19-[4-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

19-[4-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene has a molecular weight of 827.00 g/mol, XLogP of 15.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[4-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene is sourced from PubChem (CID 166584317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).