16-[4,6-bis(3-phenylphenyl)-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

C53H33N5S — CID 176627924

About 16-[4,6-bis(3-phenylphenyl)-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-[4,6-bis(3-phenylphenyl)-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 176627924) has the molecular formula C53H33N5S and a molecular weight of 771.95 g/mol. Its IUPAC name is 16-[4,6-bis(3-phenylphenyl)-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-[4,6-bis(3-phenylphenyl)-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: 176627924
• Molecular Formula: C53H33N5S
• Molecular Weight: 771.95 g/mol
• Exact Mass: 771.25
• IUPAC Name: 16-[4,6-bis(3-phenylphenyl)-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(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5c4c4c6cccc7c6n(c4n5-c4ccccc4)-c4ccccc4S7)n3)c2)cc1
• InChI: InChI=1S/C53H33N5S/c1-4-16-34(17-5-1)36-20-12-22-38(32-36)50-54-51(39-23-13-21-37(33-39)35-18-6-2-7-19-35)56-52(55-50)42-27-14-29-44-47(42)48-41-26-15-31-46-49(41)58(43-28-10-11-30-45(43)59-46)53(48)57(44)40-24-8-3-9-25-40/h1-33H
• InChIKey: ZRVAANUWEHHZMU-UHFFFAOYSA-N
• XLogP: 13.71
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.95
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 16-[4,6-bis(3-phenylphenyl)-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-[4,6-bis(3-phenylphenyl)-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 176627924) is 16-[4,6-bis(3-phenylphenyl)-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-[4,6-bis(3-phenylphenyl)-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-[4,6-bis(3-phenylphenyl)-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(-c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5c4c4c6cccc7c6n(c4n5-c4ccccc4)-c4ccccc4S7)n3)c2)cc1.

What is the InChIKey of 16-[4,6-bis(3-phenylphenyl)-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 ZRVAANUWEHHZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N5S/c1-4-16-34(17-5-1)36-20-12-22-38(32-36)50-54-51(39-23-13-21-37(33-39)35-18-6-2-7-19-35)56-52(55-50)42-27-14-29-44-47(42)48-41-26-15-31-46-49(41)58(43-28-10-11-30-45(43)59-46)53(48)57(44)40-24-8-3-9-25-40/h1-33H.

What are the key properties of 16-[4,6-bis(3-phenylphenyl)-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-[4,6-bis(3-phenylphenyl)-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 771.95 g/mol, XLogP of 13.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4,6-bis(3-phenylphenyl)-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 176627924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).