6-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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

C57H35N5S — CID 176627134

About 6-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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

6-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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 176627134) has the molecular formula C57H35N5S and a molecular weight of 822.01 g/mol. Its IUPAC name is 6-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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: 6-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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: 176627134
• Molecular Formula: C57H35N5S
• Molecular Weight: 822.01 g/mol
• Exact Mass: 821.26
• IUPAC Name: 6-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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(-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)nc(-c3cccc(-c4cccc5c4Sc4cccc6c7c8ccccc8n(-c8ccccc8)c7n-5c46)c3)n2)cc1
• InChI: InChI=1S/C57H35N5S/c1-3-16-38(17-4-1)54-58-55(39-33-31-37(32-34-39)44-25-12-18-36-15-7-8-23-43(36)44)60-56(59-54)41-20-11-19-40(35-41)45-26-13-29-49-53(45)63-50-30-14-27-47-51-46-24-9-10-28-48(46)61(42-21-5-2-6-22-42)57(51)62(49)52(47)50/h1-35H
• InChIKey: LIHOALSYXKWQLK-UHFFFAOYSA-N
• XLogP: 14.87
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.01
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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 6-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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 176627134) is 6-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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 6-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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 6-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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(-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)nc(-c3cccc(-c4cccc5c4Sc4cccc6c7c8ccccc8n(-c8ccccc8)c7n-5c46)c3)n2)cc1.

What is the InChIKey of 6-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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 LIHOALSYXKWQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5S/c1-3-16-38(17-4-1)54-58-55(39-33-31-37(32-34-39)44-25-12-18-36-15-7-8-23-43(36)44)60-56(59-54)41-20-11-19-40(35-41)45-26-13-29-49-53(45)63-50-30-14-27-47-51-46-24-9-10-28-48(46)61(42-21-5-2-6-22-42)57(51)62(49)52(47)50/h1-35H.

What are the key properties of 6-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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?

6-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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 822.01 g/mol, XLogP of 14.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-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 176627134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).