12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C63H40N4 — CID 155450531

About 12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 155450531) has the molecular formula C63H40N4 and a molecular weight of 853.04 g/mol. Its IUPAC name is 12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
• PubChem CID: 155450531
• Molecular Formula: C63H40N4
• Molecular Weight: 853.04 g/mol
• Exact Mass: 852.33
• IUPAC Name: 12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
• SMILES: c1ccc(-c2cccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5cccc6ccccc56)n4)cc(-c4ccccc4)c3-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)c2)cc1
• InChI: InChI=1S/C63H40N4/c1-4-18-41(19-5-1)45-30-16-31-50(34-45)55-38-51(62-64-61(44-23-8-3-9-24-44)65-63(66-62)53-33-17-29-42-22-14-15-32-52(42)53)37-54(43-20-6-2-7-21-43)60(55)67-58-39-48-27-12-10-25-46(48)35-56(58)57-36-47-26-11-13-28-49(47)40-59(57)67/h1-40H
• InChIKey: ROSPWAJEWKUXAG-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.04
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The IUPAC name of 12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 155450531) is 12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

What is the SMILES notation for 12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The canonical SMILES for 12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is c1ccc(-c2cccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5cccc6ccccc56)n4)cc(-c4ccccc4)c3-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)c2)cc1.

What is the InChIKey of 12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The InChIKey is ROSPWAJEWKUXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N4/c1-4-18-41(19-5-1)45-30-16-31-50(34-45)55-38-51(62-64-61(44-23-8-3-9-24-44)65-63(66-62)53-33-17-29-42-22-14-15-32-52(42)53)37-54(43-20-6-2-7-21-43)60(55)67-58-39-48-27-12-10-25-46(48)35-56(58)57-36-47-26-11-13-28-49(47)40-59(57)67/h1-40H.

What are the key properties of 12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 853.04 g/mol, XLogP of 16.43, 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-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 155450531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).