5-[3-(4-dibenzofuran-4-yl-6-naphthalen-1-yl-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(7),3,5,9,11,13(23),14(22),15,17,19-decaene

C57H33N5OS — CID 176627824

About 5-[3-(4-dibenzofuran-4-yl-6-naphthalen-1-yl-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(7),3,5,9,11,13(23),14(22),15,17,19-decaene

5-[3-(4-dibenzofuran-4-yl-6-naphthalen-1-yl-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(7),3,5,9,11,13(23),14(22),15,17,19-decaene (PubChem CID 176627824) has the molecular formula C57H33N5OS and a molecular weight of 835.99 g/mol. Its IUPAC name is 5-[3-(4-dibenzofuran-4-yl-6-naphthalen-1-yl-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(7),3,5,9,11,13(23),14(22),15,17,19-decaene.

Molecular Properties

• Compound Name: 5-[3-(4-dibenzofuran-4-yl-6-naphthalen-1-yl-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(7),3,5,9,11,13(23),14(22),15,17,19-decaene
• PubChem CID: 176627824
• Molecular Formula: C57H33N5OS
• Molecular Weight: 835.99 g/mol
• Exact Mass: 835.24
• IUPAC Name: 5-[3-(4-dibenzofuran-4-yl-6-naphthalen-1-yl-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(7),3,5,9,11,13(23),14(22),15,17,19-decaene
• SMILES: c1ccc(-n2c3ccccc3c3c4cccc5c4n(c32)-c2ccc(-c3cccc(-c4nc(-c6cccc7ccccc67)nc(-c6cccc7c6oc6ccccc67)n4)c3)cc2S5)cc1
• InChI: InChI=1S/C57H33N5OS/c1-2-18-38(19-3-1)61-46-27-8-6-22-43(46)51-44-25-13-29-49-52(44)62(57(51)61)47-31-30-36(33-50(47)64-49)35-16-10-17-37(32-35)54-58-55(42-24-11-15-34-14-4-5-20-39(34)42)60-56(59-54)45-26-12-23-41-40-21-7-9-28-48(40)63-53(41)45/h1-33H
• InChIKey: FCMMUQLCNMKDKL-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 61.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.99
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-dibenzofuran-4-yl-6-naphthalen-1-yl-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(7),3,5,9,11,13(23),14(22),15,17,19-decaene?

The IUPAC name of 5-[3-(4-dibenzofuran-4-yl-6-naphthalen-1-yl-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(7),3,5,9,11,13(23),14(22),15,17,19-decaene (CID 176627824) is 5-[3-(4-dibenzofuran-4-yl-6-naphthalen-1-yl-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(7),3,5,9,11,13(23),14(22),15,17,19-decaene.

What is the SMILES notation for 5-[3-(4-dibenzofuran-4-yl-6-naphthalen-1-yl-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(7),3,5,9,11,13(23),14(22),15,17,19-decaene?

The canonical SMILES for 5-[3-(4-dibenzofuran-4-yl-6-naphthalen-1-yl-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(7),3,5,9,11,13(23),14(22),15,17,19-decaene is c1ccc(-n2c3ccccc3c3c4cccc5c4n(c32)-c2ccc(-c3cccc(-c4nc(-c6cccc7ccccc67)nc(-c6cccc7c6oc6ccccc67)n4)c3)cc2S5)cc1.

What is the InChIKey of 5-[3-(4-dibenzofuran-4-yl-6-naphthalen-1-yl-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(7),3,5,9,11,13(23),14(22),15,17,19-decaene?

The InChIKey is FCMMUQLCNMKDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N5OS/c1-2-18-38(19-3-1)61-46-27-8-6-22-43(46)51-44-25-13-29-49-52(44)62(57(51)61)47-31-30-36(33-50(47)64-49)35-16-10-17-37(32-35)54-58-55(42-24-11-15-34-14-4-5-20-39(34)42)60-56(59-54)45-26-12-23-41-40-21-7-9-28-48(40)63-53(41)45/h1-33H.

What are the key properties of 5-[3-(4-dibenzofuran-4-yl-6-naphthalen-1-yl-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(7),3,5,9,11,13(23),14(22),15,17,19-decaene?

5-[3-(4-dibenzofuran-4-yl-6-naphthalen-1-yl-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(7),3,5,9,11,13(23),14(22),15,17,19-decaene has a molecular weight of 835.99 g/mol, XLogP of 15.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4-dibenzofuran-4-yl-6-naphthalen-1-yl-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(7),3,5,9,11,13(23),14(22),15,17,19-decaene is sourced from PubChem (CID 176627824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).