12-[4-[4-dibenzothiophen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-3-naphthalen-1-yl-7-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C77H46N4S — CID 155450074

About 12-[4-[4-dibenzothiophen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-3-naphthalen-1-yl-7-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12-[4-[4-dibenzothiophen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-3-naphthalen-1-yl-7-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 155450074) has the molecular formula C77H46N4S and a molecular weight of 1059.31 g/mol. Its IUPAC name is 12-[4-[4-dibenzothiophen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-3-naphthalen-1-yl-7-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 12-[4-[4-dibenzothiophen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-3-naphthalen-1-yl-7-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• PubChem CID: 155450074
• Molecular Formula: C77H46N4S
• Molecular Weight: 1059.31 g/mol
• Exact Mass: 1058.34
• IUPAC Name: 12-[4-[4-dibenzothiophen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-3-naphthalen-1-yl-7-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• SMILES: c1ccc(-c2ccc3c(-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)nc(-c5ccc6sc7ccccc7c6c5)n4)c(-c4cccc5ccccc45)cc(-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)c3c2)cc1
• InChI: InChI=1S/C77H46N4S/c1-2-16-47(17-3-1)55-36-39-63-64(42-55)70(81-68-40-37-50-20-8-11-27-60(50)73(68)67-43-53-21-4-5-22-54(53)45-69(67)81)46-66(61-30-15-24-49-19-7-10-26-59(49)61)74(63)77-79-75(52-34-32-51(33-35-52)58-29-14-23-48-18-6-9-25-57(48)58)78-76(80-77)56-38-41-72-65(44-56)62-28-12-13-31-71(62)82-72/h1-46H
• InChIKey: LQKYFNPKHAKQEY-UHFFFAOYSA-N
• XLogP: 21.10
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.31
LogP ≤ 5	21.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-dibenzothiophen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-3-naphthalen-1-yl-7-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The IUPAC name of 12-[4-[4-dibenzothiophen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-3-naphthalen-1-yl-7-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 155450074) is 12-[4-[4-dibenzothiophen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-3-naphthalen-1-yl-7-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

What is the SMILES notation for 12-[4-[4-dibenzothiophen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-3-naphthalen-1-yl-7-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The canonical SMILES for 12-[4-[4-dibenzothiophen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-3-naphthalen-1-yl-7-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is c1ccc(-c2ccc3c(-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)nc(-c5ccc6sc7ccccc7c6c5)n4)c(-c4cccc5ccccc45)cc(-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)c3c2)cc1.

What is the InChIKey of 12-[4-[4-dibenzothiophen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-3-naphthalen-1-yl-7-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The InChIKey is LQKYFNPKHAKQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H46N4S/c1-2-16-47(17-3-1)55-36-39-63-64(42-55)70(81-68-40-37-50-20-8-11-27-60(50)73(68)67-43-53-21-4-5-22-54(53)45-69(67)81)46-66(61-30-15-24-49-19-7-10-26-59(49)61)74(63)77-79-75(52-34-32-51(33-35-52)58-29-14-23-48-18-6-9-25-57(48)58)78-76(80-77)56-38-41-72-65(44-56)62-28-12-13-31-71(62)82-72/h1-46H.

What are the key properties of 12-[4-[4-dibenzothiophen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-3-naphthalen-1-yl-7-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

12-[4-[4-dibenzothiophen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-3-naphthalen-1-yl-7-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 1059.31 g/mol, XLogP of 21.10, 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-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-3-naphthalen-1-yl-7-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 155450074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).