24-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17,17,20,20-tetramethyl-3-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene

C53H41N5S — CID 177086947

About 24-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17,17,20,20-tetramethyl-3-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene

24-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17,17,20,20-tetramethyl-3-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene (PubChem CID 177086947) has the molecular formula C53H41N5S and a molecular weight of 780.01 g/mol. Its IUPAC name is 24-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17,17,20,20-tetramethyl-3-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene.

Molecular Properties

• Compound Name: 24-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17,17,20,20-tetramethyl-3-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene
• PubChem CID: 177086947
• Molecular Formula: C53H41N5S
• Molecular Weight: 780.01 g/mol
• Exact Mass: 779.31
• IUPAC Name: 24-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17,17,20,20-tetramethyl-3-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene
• SMILES: CC1(C)CCC(C)(C)c2cc3c(cc21)c1ccc2c4ccccc4n(-c4ccccc4)c2c1n3-c1nc(-c2ccccc2)nc(-c2ccc3sc4ccccc4c3c2)n1
• InChI: InChI=1S/C53H41N5S/c1-52(2)27-28-53(3,4)42-31-44-39(30-41(42)52)38-25-24-37-35-19-11-13-21-43(35)57(34-17-9-6-10-18-34)47(37)48(38)58(44)51-55-49(32-15-7-5-8-16-32)54-50(56-51)33-23-26-46-40(29-33)36-20-12-14-22-45(36)59-46/h5-26,29-31H,27-28H2,1-4H3
• InChIKey: IBEQQJGWLHJOKJ-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 24-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17,17,20,20-tetramethyl-3-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene?

The IUPAC name of 24-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17,17,20,20-tetramethyl-3-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene (CID 177086947) is 24-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17,17,20,20-tetramethyl-3-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene.

What is the SMILES notation for 24-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17,17,20,20-tetramethyl-3-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene?

The canonical SMILES for 24-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17,17,20,20-tetramethyl-3-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene is CC1(C)CCC(C)(C)c2cc3c(cc21)c1ccc2c4ccccc4n(-c4ccccc4)c2c1n3-c1nc(-c2ccccc2)nc(-c2ccc3sc4ccccc4c3c2)n1.

What is the InChIKey of 24-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17,17,20,20-tetramethyl-3-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene?

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

What are the key properties of 24-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17,17,20,20-tetramethyl-3-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene?

24-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17,17,20,20-tetramethyl-3-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-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 24-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17,17,20,20-tetramethyl-3-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16(21),22-nonaene is sourced from PubChem (CID 177086947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).