16-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4(9),10,14,17,19,21,23-nonaene

C53H41N5S — CID 177086501

About 16-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4(9),10,14,17,19,21,23-nonaene

16-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4(9),10,14,17,19,21,23-nonaene (PubChem CID 177086501) has the molecular formula C53H41N5S and a molecular weight of 780.01 g/mol. Its IUPAC name is 16-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4(9),10,14,17,19,21,23-nonaene.

Molecular Properties

• Compound Name: 16-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4(9),10,14,17,19,21,23-nonaene
• PubChem CID: 177086501
• Molecular Formula: C53H41N5S
• Molecular Weight: 780.01 g/mol
• Exact Mass: 779.31
• IUPAC Name: 16-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4(9),10,14,17,19,21,23-nonaene
• SMILES: CC1(C)CCC(C)(C)c2cc3c(cc21)c1cc2c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5cccc6c5sc5ccccc56)n4)c2cc1n3-c1ccccc1
• InChI: InChI=1S/C53H41N5S/c1-52(2)26-27-53(3,4)42-30-44-40(29-41(42)52)39-28-38-34-20-11-13-24-43(34)58(46(38)31-45(39)57(44)33-18-9-6-10-19-33)51-55-49(32-16-7-5-8-17-32)54-50(56-51)37-23-15-22-36-35-21-12-14-25-47(35)59-48(36)37/h5-25,28-31H,26-27H2,1-4H3
• InChIKey: PCBPUCZDARNNMR-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.01
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 16-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4(9),10,14,17,19,21,23-nonaene?

The IUPAC name of 16-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4(9),10,14,17,19,21,23-nonaene (CID 177086501) is 16-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4(9),10,14,17,19,21,23-nonaene.

What is the SMILES notation for 16-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4(9),10,14,17,19,21,23-nonaene?

The canonical SMILES for 16-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4(9),10,14,17,19,21,23-nonaene is CC1(C)CCC(C)(C)c2cc3c(cc21)c1cc2c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5cccc6c5sc5ccccc56)n4)c2cc1n3-c1ccccc1.

What is the InChIKey of 16-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4(9),10,14,17,19,21,23-nonaene?

The InChIKey is PCBPUCZDARNNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41N5S/c1-52(2)26-27-53(3,4)42-30-44-40(29-41(42)52)39-28-38-34-20-11-13-24-43(34)58(46(38)31-45(39)57(44)33-18-9-6-10-19-33)51-55-49(32-16-7-5-8-17-32)54-50(56-51)37-23-15-22-36-35-21-12-14-25-47(35)59-48(36)37/h5-25,28-31H,26-27H2,1-4H3.

What are the key properties of 16-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4(9),10,14,17,19,21,23-nonaene?

16-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4(9),10,14,17,19,21,23-nonaene has a molecular weight of 780.01 g/mol, XLogP of 14.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4(9),10,14,17,19,21,23-nonaene is sourced from PubChem (CID 177086501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).