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

C57H36N4 — CID 155450379

About 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-6-phenylphenyl]-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)-2-naphthalen-2-yl-6-phenylphenyl]-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 155450379) has the molecular formula C57H36N4 and a molecular weight of 776.94 g/mol. Its IUPAC name is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-6-phenylphenyl]-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)-2-naphthalen-2-yl-6-phenylphenyl]-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: 155450379
• Molecular Formula: C57H36N4
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.29
• IUPAC Name: 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-6-phenylphenyl]-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(-c3cc(-c4ccccc4)c(-n4c5cc6ccccc6cc5c5ccc6ccccc6c54)c(-c4ccc5ccccc5c4)c3)n2)cc1
• InChI: InChI=1S/C57H36N4/c1-4-17-38(18-5-1)49-34-46(57-59-55(40-20-6-2-7-21-40)58-56(60-57)41-22-8-3-9-23-41)35-50(45-29-28-37-16-10-11-24-42(37)32-45)54(49)61-52-36-44-26-13-12-25-43(44)33-51(52)48-31-30-39-19-14-15-27-47(39)53(48)61/h1-36H
• InChIKey: SWYXNKRHVIYLKD-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.94
LogP ≤ 5	14.76
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)-2-naphthalen-2-yl-6-phenylphenyl]-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)-2-naphthalen-2-yl-6-phenylphenyl]-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 155450379) is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-6-phenylphenyl]-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)-2-naphthalen-2-yl-6-phenylphenyl]-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)-2-naphthalen-2-yl-6-phenylphenyl]-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(-c3cc(-c4ccccc4)c(-n4c5cc6ccccc6cc5c5ccc6ccccc6c54)c(-c4ccc5ccccc5c4)c3)n2)cc1.

What is the InChIKey of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-6-phenylphenyl]-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 SWYXNKRHVIYLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4/c1-4-17-38(18-5-1)49-34-46(57-59-55(40-20-6-2-7-21-40)58-56(60-57)41-22-8-3-9-23-41)35-50(45-29-28-37-16-10-11-24-42(37)32-45)54(49)61-52-36-44-26-13-12-25-43(44)33-51(52)48-31-30-39-19-14-15-27-47(39)53(48)61/h1-36H.

What are the key properties of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-6-phenylphenyl]-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)-2-naphthalen-2-yl-6-phenylphenyl]-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 776.94 g/mol, XLogP of 14.76, 6 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)-2-naphthalen-2-yl-6-phenylphenyl]-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 155450379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).