12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

C51H32N4 — CID 155450693

About 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (PubChem CID 155450693) has the molecular formula C51H32N4 and a molecular weight of 700.85 g/mol. Its IUPAC name is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• PubChem CID: 155450693
• Molecular Formula: C51H32N4
• Molecular Weight: 700.85 g/mol
• Exact Mass: 700.26
• IUPAC Name: 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccccc4)cc(-n4c5cc6ccccc6cc5c5ccc6ccccc6c54)c4ccccc34)n2)cc1
• InChI: InChI=1S/C51H32N4/c1-4-16-33(17-5-1)43-32-46(55-45-31-38-24-11-10-23-37(38)30-44(45)42-29-28-34-18-12-13-25-39(34)48(42)55)40-26-14-15-27-41(40)47(43)51-53-49(35-19-6-2-7-20-35)52-50(54-51)36-21-8-3-9-22-36/h1-32H
• InChIKey: FRMLKAVZADEMOR-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.85
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The IUPAC name of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (CID 155450693) is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

What is the SMILES notation for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The canonical SMILES for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccccc4)cc(-n4c5cc6ccccc6cc5c5ccc6ccccc6c54)c4ccccc34)n2)cc1.

What is the InChIKey of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The InChIKey is FRMLKAVZADEMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4/c1-4-16-33(17-5-1)43-32-46(55-45-31-38-24-11-10-23-37(38)30-44(45)42-29-28-34-18-12-13-25-39(34)48(42)55)40-26-14-15-27-41(40)47(43)51-53-49(35-19-6-2-7-20-35)52-50(54-51)36-21-8-3-9-22-36/h1-32H.

What are the key properties of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene has a molecular weight of 700.85 g/mol, XLogP of 13.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 155450693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).