12-[4-(4,6-dinaphthalen-2-yl-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

C65H40N4 — CID 155450205

About 12-[4-(4,6-dinaphthalen-2-yl-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-(4,6-dinaphthalen-2-yl-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 155450205) has the molecular formula C65H40N4 and a molecular weight of 877.06 g/mol. Its IUPAC name is 12-[4-(4,6-dinaphthalen-2-yl-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-(4,6-dinaphthalen-2-yl-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: 155450205
• Molecular Formula: C65H40N4
• Molecular Weight: 877.06 g/mol
• Exact Mass: 876.33
• IUPAC Name: 12-[4-(4,6-dinaphthalen-2-yl-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(-c5ccc6ccccc6c5)nc(-c5ccc6ccccc6c5)n4)c4ccccc4c3-n3c4cc5ccccc5cc4c4ccc5ccccc5c43)c2)cc1
• InChI: InChI=1S/C65H40N4/c1-2-15-41(16-3-1)47-24-14-25-50(35-47)57-40-59(65-67-63(51-31-29-42-17-4-6-20-45(42)36-51)66-64(68-65)52-32-30-43-18-5-7-21-46(43)37-52)54-27-12-13-28-55(54)62(57)69-60-39-49-23-9-8-22-48(49)38-58(60)56-34-33-44-19-10-11-26-53(44)61(56)69/h1-40H
• InChIKey: UAXBNWWKNSGGOB-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.06
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4,6-dinaphthalen-2-yl-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-(4,6-dinaphthalen-2-yl-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 155450205) is 12-[4-(4,6-dinaphthalen-2-yl-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-(4,6-dinaphthalen-2-yl-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-(4,6-dinaphthalen-2-yl-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(-c5ccc6ccccc6c5)nc(-c5ccc6ccccc6c5)n4)c4ccccc4c3-n3c4cc5ccccc5cc4c4ccc5ccccc5c43)c2)cc1.

What is the InChIKey of 12-[4-(4,6-dinaphthalen-2-yl-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 UAXBNWWKNSGGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40N4/c1-2-15-41(16-3-1)47-24-14-25-50(35-47)57-40-59(65-67-63(51-31-29-42-17-4-6-20-45(42)36-51)66-64(68-65)52-32-30-43-18-5-7-21-46(43)37-52)54-27-12-13-28-55(54)62(57)69-60-39-49-23-9-8-22-48(49)38-58(60)56-34-33-44-19-10-11-26-53(44)61(56)69/h1-40H.

What are the key properties of 12-[4-(4,6-dinaphthalen-2-yl-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-(4,6-dinaphthalen-2-yl-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 877.06 g/mol, XLogP of 17.07, 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-dinaphthalen-2-yl-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 155450205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).