12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-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

C61H38N4 — CID 155450888

About 12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-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-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-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 155450888) has the molecular formula C61H38N4 and a molecular weight of 827.00 g/mol. Its IUPAC name is 12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-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-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-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: 155450888
• Molecular Formula: C61H38N4
• Molecular Weight: 827.00 g/mol
• Exact Mass: 826.31
• IUPAC Name: 12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-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(-c2cccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccc6ccccc6c5)n4)c4ccccc4c3-n3c4cc5ccccc5cc4c4ccc5ccccc5c43)c2)cc1
• InChI: InChI=1S/C61H38N4/c1-3-16-39(17-4-1)44-25-15-26-47(34-44)53-38-55(61-63-59(42-20-5-2-6-21-42)62-60(64-61)48-31-30-40-18-7-8-22-43(40)35-48)50-28-13-14-29-51(50)58(53)65-56-37-46-24-10-9-23-45(46)36-54(56)52-33-32-41-19-11-12-27-49(41)57(52)65/h1-38H
• InChIKey: PETSLEXIAHNDEZ-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

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-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-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-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 155450888) is 12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-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-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-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-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-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(-c2cccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccc6ccccc6c5)n4)c4ccccc4c3-n3c4cc5ccccc5cc4c4ccc5ccccc5c43)c2)cc1.

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

What are the key properties of 12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-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-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-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 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 12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)naphthalen-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 155450888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).