16-[4-naphthalen-1-yl-6-(4-naphthalen-2-ylphenyl)-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-2,4,6,9,11,13(23),14(22),15,17,19-decaene

C55H33N5S — CID 176627507

About 16-[4-naphthalen-1-yl-6-(4-naphthalen-2-ylphenyl)-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-2,4,6,9,11,13(23),14(22),15,17,19-decaene

16-[4-naphthalen-1-yl-6-(4-naphthalen-2-ylphenyl)-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-2,4,6,9,11,13(23),14(22),15,17,19-decaene (PubChem CID 176627507) has the molecular formula C55H33N5S and a molecular weight of 795.97 g/mol. Its IUPAC name is 16-[4-naphthalen-1-yl-6-(4-naphthalen-2-ylphenyl)-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-2,4,6,9,11,13(23),14(22),15,17,19-decaene.

Molecular Properties

• Compound Name: 16-[4-naphthalen-1-yl-6-(4-naphthalen-2-ylphenyl)-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-2,4,6,9,11,13(23),14(22),15,17,19-decaene
• PubChem CID: 176627507
• Molecular Formula: C55H33N5S
• Molecular Weight: 795.97 g/mol
• Exact Mass: 795.25
• IUPAC Name: 16-[4-naphthalen-1-yl-6-(4-naphthalen-2-ylphenyl)-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-2,4,6,9,11,13(23),14(22),15,17,19-decaene
• SMILES: c1ccc(-n2c3cccc(-c4nc(-c5ccc(-c6ccc7ccccc7c6)cc5)nc(-c5cccc6ccccc56)n4)c3c3c4cccc5c4n(c32)-c2ccccc2S5)cc1
• InChI: InChI=1S/C55H33N5S/c1-2-17-40(18-3-1)59-46-24-11-22-44(49(46)50-43-21-12-26-48-51(43)60(55(50)59)45-23-8-9-25-47(45)61-48)54-57-52(56-53(58-54)42-20-10-16-36-14-6-7-19-41(36)42)37-30-27-35(28-31-37)39-32-29-34-13-4-5-15-38(34)33-39/h1-33H
• InChIKey: GNVULSPWJLFNBU-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 16-[4-naphthalen-1-yl-6-(4-naphthalen-2-ylphenyl)-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-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

The IUPAC name of 16-[4-naphthalen-1-yl-6-(4-naphthalen-2-ylphenyl)-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-2,4,6,9,11,13(23),14(22),15,17,19-decaene (CID 176627507) is 16-[4-naphthalen-1-yl-6-(4-naphthalen-2-ylphenyl)-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-2,4,6,9,11,13(23),14(22),15,17,19-decaene.

What is the SMILES notation for 16-[4-naphthalen-1-yl-6-(4-naphthalen-2-ylphenyl)-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-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

The canonical SMILES for 16-[4-naphthalen-1-yl-6-(4-naphthalen-2-ylphenyl)-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-2,4,6,9,11,13(23),14(22),15,17,19-decaene is c1ccc(-n2c3cccc(-c4nc(-c5ccc(-c6ccc7ccccc7c6)cc5)nc(-c5cccc6ccccc56)n4)c3c3c4cccc5c4n(c32)-c2ccccc2S5)cc1.

What is the InChIKey of 16-[4-naphthalen-1-yl-6-(4-naphthalen-2-ylphenyl)-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-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

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

What are the key properties of 16-[4-naphthalen-1-yl-6-(4-naphthalen-2-ylphenyl)-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-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

16-[4-naphthalen-1-yl-6-(4-naphthalen-2-ylphenyl)-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-2,4,6,9,11,13(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 16-[4-naphthalen-1-yl-6-(4-naphthalen-2-ylphenyl)-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-2,4,6,9,11,13(23),14(22),15,17,19-decaene is sourced from PubChem (CID 176627507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).