5-[4-naphthalen-1-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene

C55H33N5S — CID 176627457

About 5-[4-naphthalen-1-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene

5-[4-naphthalen-1-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene (PubChem CID 176627457) has the molecular formula C55H33N5S and a molecular weight of 795.97 g/mol. Its IUPAC name is 5-[4-naphthalen-1-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene.

Molecular Properties

• Compound Name: 5-[4-naphthalen-1-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
• PubChem CID: 176627457
• Molecular Formula: C55H33N5S
• Molecular Weight: 795.97 g/mol
• Exact Mass: 795.25
• IUPAC Name: 5-[4-naphthalen-1-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
• SMILES: c1ccc(-c2ccc3cc(-c4nc(-c5ccc6c(c5)Sc5cccc7c8c9ccccc9n(-c9ccccc9)c8n-6c57)nc(-c5cccc6ccccc56)n4)ccc3c2)cc1
• InChI: InChI=1S/C55H33N5S/c1-3-13-34(14-4-1)36-25-26-38-32-39(28-27-37(38)31-36)52-56-53(58-54(57-52)43-21-11-16-35-15-7-8-19-42(35)43)40-29-30-47-49(33-40)61-48-24-12-22-45-50-44-20-9-10-23-46(44)59(41-17-5-2-6-18-41)55(50)60(47)51(45)48/h1-33H
• InChIKey: YJIMAQWVHRTMMU-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.97
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-naphthalen-1-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?

The IUPAC name of 5-[4-naphthalen-1-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene (CID 176627457) is 5-[4-naphthalen-1-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene.

What is the SMILES notation for 5-[4-naphthalen-1-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?

The canonical SMILES for 5-[4-naphthalen-1-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene is c1ccc(-c2ccc3cc(-c4nc(-c5ccc6c(c5)Sc5cccc7c8c9ccccc9n(-c9ccccc9)c8n-6c57)nc(-c5cccc6ccccc56)n4)ccc3c2)cc1.

What is the InChIKey of 5-[4-naphthalen-1-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?

The InChIKey is YJIMAQWVHRTMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N5S/c1-3-13-34(14-4-1)36-25-26-38-32-39(28-27-37(38)31-36)52-56-53(58-54(57-52)43-21-11-16-35-15-7-8-19-42(35)43)40-29-30-47-49(33-40)61-48-24-12-22-45-50-44-20-9-10-23-46(44)59(41-17-5-2-6-18-41)55(50)60(47)51(45)48/h1-33H.

What are the key properties of 5-[4-naphthalen-1-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?

5-[4-naphthalen-1-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene has a molecular weight of 795.97 g/mol, XLogP of 14.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-naphthalen-1-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene is sourced from PubChem (CID 176627457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).