21-[5-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-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 176627715

About 21-[5-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-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

21-[5-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-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 176627715) has the molecular formula C57H35N5S and a molecular weight of 822.01 g/mol. Its IUPAC name is 21-[5-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-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: 21-[5-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-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: 176627715
• Molecular Formula: C57H35N5S
• Molecular Weight: 822.01 g/mol
• Exact Mass: 821.26
• IUPAC Name: 21-[5-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-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(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-c4cccc5c(-n6c7ccccc7c7c8cccc9c8n(c76)-c6ccccc6S9)cccc45)n3)c2)cc1
• InChI: InChI=1S/C57H35N5S/c1-4-17-36(18-5-1)39-33-40(37-19-6-2-7-20-37)35-41(34-39)55-58-54(38-21-8-3-9-22-38)59-56(60-55)44-26-14-25-43-42(44)24-15-30-47(43)61-48-28-11-10-23-45(48)52-46-27-16-32-51-53(46)62(57(52)61)49-29-12-13-31-50(49)63-51/h1-35H
• InChIKey: BQRBOPXXTISRJV-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 21-[5-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-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 21-[5-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-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 176627715) is 21-[5-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-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 21-[5-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-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 21-[5-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-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(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-c4cccc5c(-n6c7ccccc7c7c8cccc9c8n(c76)-c6ccccc6S9)cccc45)n3)c2)cc1.

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

What are the key properties of 21-[5-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-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?

21-[5-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-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 21-[5-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-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 176627715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).