6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene

C56H35N5 — CID 164723972

About 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene

6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene (PubChem CID 164723972) has the molecular formula C56H35N5 and a molecular weight of 777.93 g/mol. Its IUPAC name is 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
• PubChem CID: 164723972
• Molecular Formula: C56H35N5
• Molecular Weight: 777.93 g/mol
• Exact Mass: 777.29
• IUPAC Name: 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c6c7c(-c8ccccc8)nc8ccccc8c7ccc6n(-c6ccccc6)c5c4)c4ccccc34)n2)cc1
• InChI: InChI=1S/C56H35N5/c1-5-17-36(18-6-1)53-52-45(44-27-15-16-28-48(44)57-53)33-34-49-51(52)47-30-29-39(35-50(47)61(49)40-23-11-4-12-24-40)41-31-32-46(43-26-14-13-25-42(41)43)56-59-54(37-19-7-2-8-20-37)58-55(60-56)38-21-9-3-10-22-38/h1-35H
• InChIKey: MZHLBFNPPXUNFG-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 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?

The IUPAC name of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene (CID 164723972) is 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene.

What is the SMILES notation for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?

The canonical SMILES for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c6c7c(-c8ccccc8)nc8ccccc8c7ccc6n(-c6ccccc6)c5c4)c4ccccc34)n2)cc1.

What is the InChIKey of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?

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

What are the key properties of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?

6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-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 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene is sourced from PubChem (CID 164723972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).