18-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

C60H37N5 — CID 166584471

About 18-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

18-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (PubChem CID 166584471) has the molecular formula C60H37N5 and a molecular weight of 827.99 g/mol. Its IUPAC name is 18-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.

Molecular Properties

• Compound Name: 18-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
• PubChem CID: 166584471
• Molecular Formula: C60H37N5
• Molecular Weight: 827.99 g/mol
• Exact Mass: 827.30
• IUPAC Name: 18-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
• SMILES: c1ccc(-c2nc3cc(-c4ccc(-c5nc(-c6ccc7ccccc7c6)nc(-c6ccc7ccccc7c6)n5)cc4)ccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)cc1
• InChI: InChI=1S/C60H37N5/c1-3-15-41(16-4-1)56-52-34-33-50-49-21-11-12-22-54(49)65(48-19-5-2-6-20-48)57(50)55(52)51-32-31-45(37-53(51)61-56)40-23-27-42(28-24-40)58-62-59(46-29-25-38-13-7-9-17-43(38)35-46)64-60(63-58)47-30-26-39-14-8-10-18-44(39)36-47/h1-37H
• InChIKey: VJWLQTYFIPPFJA-UHFFFAOYSA-N
• XLogP: 15.31
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.99
LogP ≤ 5	15.31
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 18-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?

The IUPAC name of 18-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (CID 166584471) is 18-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.

What is the SMILES notation for 18-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?

The canonical SMILES for 18-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is c1ccc(-c2nc3cc(-c4ccc(-c5nc(-c6ccc7ccccc7c6)nc(-c6ccc7ccccc7c6)n5)cc4)ccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)cc1.

What is the InChIKey of 18-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?

The InChIKey is VJWLQTYFIPPFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N5/c1-3-15-41(16-4-1)56-52-34-33-50-49-21-11-12-22-54(49)65(48-19-5-2-6-20-48)57(50)55(52)51-32-31-45(37-53(51)61-56)40-23-27-42(28-24-40)58-62-59(46-29-25-38-13-7-9-17-43(38)35-46)64-60(63-58)47-30-26-39-14-8-10-18-44(39)36-47/h1-37H.

What are the key properties of 18-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?

18-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene has a molecular weight of 827.99 g/mol, XLogP of 15.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is sourced from PubChem (CID 166584471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).