7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

C56H35N5 — CID 164723862

About 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (PubChem CID 164723862) has the molecular formula C56H35N5 and a molecular weight of 777.93 g/mol. Its IUPAC name is 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
• PubChem CID: 164723862
• Molecular Formula: C56H35N5
• Molecular Weight: 777.93 g/mol
• Exact Mass: 777.29
• IUPAC Name: 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4cc(-c5ccc6c(c5)c5ccc7c(-c8ccccc8)nc8ccccc8c7c5n6-c5ccccc5)ccc4c3)n2)cc1
• InChI: InChI=1S/C56H35N5/c1-5-15-36(16-6-1)52-47-31-30-45-48-35-42(29-32-50(48)61(44-21-11-4-12-22-44)53(45)51(47)46-23-13-14-24-49(46)57-52)40-25-26-41-34-43(28-27-39(41)33-40)56-59-54(37-17-7-2-8-18-37)58-55(60-56)38-19-9-3-10-20-38/h1-35H
• InChIKey: MKRCWJTXAHXKEU-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.93
LogP ≤ 5	14.16
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 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?

The IUPAC name of 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (CID 164723862) is 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?

The canonical SMILES for 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4cc(-c5ccc6c(c5)c5ccc7c(-c8ccccc8)nc8ccccc8c7c5n6-c5ccccc5)ccc4c3)n2)cc1.

What is the InChIKey of 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?

The InChIKey is MKRCWJTXAHXKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N5/c1-5-15-36(16-6-1)52-47-31-30-45-48-35-42(29-32-50(48)61(44-21-11-4-12-22-44)53(45)51(47)46-23-13-14-24-49(46)57-52)40-25-26-41-34-43(28-27-39(41)33-40)56-59-54(37-17-7-2-8-18-37)58-55(60-56)38-19-9-3-10-20-38/h1-35H.

What are the key properties of 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?

7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene has a molecular weight of 777.93 g/mol, XLogP of 14.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 164723862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).