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

C73H44N4S — CID 155450460

About 12-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-naphthalen-2-yl-6-phenylnaphthalen-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-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-naphthalen-2-yl-6-phenylnaphthalen-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 155450460) has the molecular formula C73H44N4S and a molecular weight of 1009.25 g/mol. Its IUPAC name is 12-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-naphthalen-2-yl-6-phenylnaphthalen-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-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-naphthalen-2-yl-6-phenylnaphthalen-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: 155450460
• Molecular Formula: C73H44N4S
• Molecular Weight: 1009.25 g/mol
• Exact Mass: 1008.33
• IUPAC Name: 12-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-naphthalen-2-yl-6-phenylnaphthalen-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(-c3nc(-c4cc(-c5ccc6ccccc6c5)c(-n5c6cc7ccccc7cc6c6ccc7ccccc7c65)c5ccc(-c6ccccc6)cc45)nc(-c4cccc5c4sc4ccccc45)n3)c2)cc1
• InChI: InChI=1S/C73H44N4S/c1-3-17-45(18-4-1)50-26-15-27-55(40-50)71-74-72(61-31-16-30-60-57-29-13-14-32-67(57)78-70(60)61)76-73(75-71)65-44-62(54-34-33-47-21-7-8-23-49(47)39-54)69(58-38-36-53(41-63(58)65)46-19-5-2-6-20-46)77-66-43-52-25-10-9-24-51(52)42-64(66)59-37-35-48-22-11-12-28-56(48)68(59)77/h1-44H
• InChIKey: ULONKKHNCGLUCM-UHFFFAOYSA-N
• XLogP: 19.95
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.25
LogP ≤ 5	19.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-naphthalen-2-yl-6-phenylnaphthalen-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-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-naphthalen-2-yl-6-phenylnaphthalen-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 155450460) is 12-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-naphthalen-2-yl-6-phenylnaphthalen-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-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-naphthalen-2-yl-6-phenylnaphthalen-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-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-naphthalen-2-yl-6-phenylnaphthalen-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(-c3nc(-c4cc(-c5ccc6ccccc6c5)c(-n5c6cc7ccccc7cc6c6ccc7ccccc7c65)c5ccc(-c6ccccc6)cc45)nc(-c4cccc5c4sc4ccccc45)n3)c2)cc1.

What is the InChIKey of 12-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-naphthalen-2-yl-6-phenylnaphthalen-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 ULONKKHNCGLUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H44N4S/c1-3-17-45(18-4-1)50-26-15-27-55(40-50)71-74-72(61-31-16-30-60-57-29-13-14-32-67(57)78-70(60)61)76-73(75-71)65-44-62(54-34-33-47-21-7-8-23-49(47)39-54)69(58-38-36-53(41-63(58)65)46-19-5-2-6-20-46)77-66-43-52-25-10-9-24-51(52)42-64(66)59-37-35-48-22-11-12-28-56(48)68(59)77/h1-44H.

What are the key properties of 12-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-naphthalen-2-yl-6-phenylnaphthalen-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-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-naphthalen-2-yl-6-phenylnaphthalen-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 1009.25 g/mol, XLogP of 19.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-naphthalen-2-yl-6-phenylnaphthalen-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 155450460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).