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

C67H42N4 — CID 155450203

About 12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-phenyl-6-(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)-3-phenyl-6-(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 155450203) has the molecular formula C67H42N4 and a molecular weight of 903.10 g/mol. Its IUPAC name is 12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-phenyl-6-(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)-3-phenyl-6-(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: 155450203
• Molecular Formula: C67H42N4
• Molecular Weight: 903.10 g/mol
• Exact Mass: 902.34
• IUPAC Name: 12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-phenyl-6-(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(-c3ccc4c(-n5c6cc7ccccc7cc6c6ccc7ccccc7c65)cc(-c5ccccc5)c(-c5nc(-c6ccccc6)nc(-c6ccc7ccccc7c6)n5)c4c3)c2)cc1
• InChI: InChI=1S/C67H42N4/c1-4-17-43(18-5-1)49-28-16-29-50(37-49)53-34-35-56-60(40-53)63(67-69-65(47-23-8-3-9-24-47)68-66(70-67)54-32-31-44-19-10-11-25-48(44)38-54)58(45-20-6-2-7-21-45)42-62(56)71-61-41-52-27-13-12-26-51(52)39-59(61)57-36-33-46-22-14-15-30-55(46)64(57)71/h1-42H
• InChIKey: BTVWHUJMOBXQAQ-UHFFFAOYSA-N
• XLogP: 17.58
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.10
LogP ≤ 5	17.58
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)-3-phenyl-6-(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)-3-phenyl-6-(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 155450203) is 12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-phenyl-6-(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)-3-phenyl-6-(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)-3-phenyl-6-(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(-c3ccc4c(-n5c6cc7ccccc7cc6c6ccc7ccccc7c65)cc(-c5ccccc5)c(-c5nc(-c6ccccc6)nc(-c6ccc7ccccc7c6)n5)c4c3)c2)cc1.

What is the InChIKey of 12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-phenyl-6-(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 BTVWHUJMOBXQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H42N4/c1-4-17-43(18-5-1)49-28-16-29-50(37-49)53-34-35-56-60(40-53)63(67-69-65(47-23-8-3-9-24-47)68-66(70-67)54-32-31-44-19-10-11-25-48(44)38-54)58(45-20-6-2-7-21-45)42-62(56)71-61-41-52-27-13-12-26-51(52)39-59(61)57-36-33-46-22-14-15-30-55(46)64(57)71/h1-42H.

What are the key properties of 12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-phenyl-6-(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)-3-phenyl-6-(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 903.10 g/mol, XLogP of 17.58, 7 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)-3-phenyl-6-(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 155450203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).