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

C59H37N5S — CID 176627748

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

21-phenyl-5-[3-[4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]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 176627748) has the molecular formula C59H37N5S and a molecular weight of 848.05 g/mol. Its IUPAC name is 21-phenyl-5-[3-[4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]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: 21-phenyl-5-[3-[4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]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: 176627748
• Molecular Formula: C59H37N5S
• Molecular Weight: 848.05 g/mol
• Exact Mass: 847.28
• IUPAC Name: 21-phenyl-5-[3-[4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]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(-c2cccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccc7c(c6)Sc6cccc8c9c%10ccccc%10n(-c%10ccccc%10)c9n-7c68)c5)n4)cc3)c2)cc1
• InChI: InChI=1S/C59H37N5S/c1-4-15-38(16-5-1)42-19-12-20-43(35-42)39-29-31-41(32-30-39)57-60-56(40-17-6-2-7-18-40)61-58(62-57)46-22-13-21-44(36-46)45-33-34-51-53(37-45)65-52-28-14-26-49-54-48-25-10-11-27-50(48)63(47-23-8-3-9-24-47)59(54)64(51)55(49)52/h1-37H
• InChIKey: DZMXYTOUBFFMLD-UHFFFAOYSA-N
• XLogP: 15.38
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.05
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 21-phenyl-5-[3-[4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]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 21-phenyl-5-[3-[4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]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 176627748) is 21-phenyl-5-[3-[4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]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 21-phenyl-5-[3-[4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]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 21-phenyl-5-[3-[4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]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(-c2cccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccc7c(c6)Sc6cccc8c9c%10ccccc%10n(-c%10ccccc%10)c9n-7c68)c5)n4)cc3)c2)cc1.

What is the InChIKey of 21-phenyl-5-[3-[4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]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 DZMXYTOUBFFMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N5S/c1-4-15-38(16-5-1)42-19-12-20-43(35-42)39-29-31-41(32-30-39)57-60-56(40-17-6-2-7-18-40)61-58(62-57)46-22-13-21-44(36-46)45-33-34-51-53(37-45)65-52-28-14-26-49-54-48-25-10-11-27-50(48)63(47-23-8-3-9-24-47)59(54)64(51)55(49)52/h1-37H.

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

21-phenyl-5-[3-[4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]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 848.05 g/mol, XLogP of 15.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21-phenyl-5-[3-[4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]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 176627748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).