11-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-21,21,23,24-tetramethyl-11,15-diazaoctacyclo[13.13.1.116,20.02,14.04,12.05,10.025,29.024,30]triaconta-1(29),2(14),3,5,7,9,12,16,18,20(30),25,27-dodecaene

C59H43N5S — CID 167268613

About 11-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-21,21,23,24-tetramethyl-11,15-diazaoctacyclo[13.13.1.116,20.02,14.04,12.05,10.025,29.024,30]triaconta-1(29),2(14),3,5,7,9,12,16,18,20(30),25,27-dodecaene

11-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-21,21,23,24-tetramethyl-11,15-diazaoctacyclo[13.13.1.116,20.02,14.04,12.05,10.025,29.024,30]triaconta-1(29),2(14),3,5,7,9,12,16,18,20(30),25,27-dodecaene (PubChem CID 167268613) has the molecular formula C59H43N5S and a molecular weight of 854.10 g/mol. Its IUPAC name is 11-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-21,21,23,24-tetramethyl-11,15-diazaoctacyclo[13.13.1.116,20.02,14.04,12.05,10.025,29.024,30]triaconta-1(29),2(14),3,5,7,9,12,16,18,20(30),25,27-dodecaene.

Molecular Properties

• Compound Name: 11-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-21,21,23,24-tetramethyl-11,15-diazaoctacyclo[13.13.1.116,20.02,14.04,12.05,10.025,29.024,30]triaconta-1(29),2(14),3,5,7,9,12,16,18,20(30),25,27-dodecaene
• PubChem CID: 167268613
• Molecular Formula: C59H43N5S
• Molecular Weight: 854.10 g/mol
• Exact Mass: 853.32
• IUPAC Name: 11-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-21,21,23,24-tetramethyl-11,15-diazaoctacyclo[13.13.1.116,20.02,14.04,12.05,10.025,29.024,30]triaconta-1(29),2(14),3,5,7,9,12,16,18,20(30),25,27-dodecaene
• SMILES: CC1CC(C)(C)c2cccc3c2C1(C)c1cccc2c4cc5c6ccccc6n(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7ccc8sc9ccccc9c8c7)n6)c5cc4n-3c12
• InChI: InChI=1S/C59H43N5S/c1-34-33-58(2,3)45-22-14-25-48-53(45)59(34,4)46-23-13-21-41-43-31-42-39-19-8-10-24-47(39)64(50(42)32-49(43)63(48)54(41)46)57-61-55(37-18-12-17-36(29-37)35-15-6-5-7-16-35)60-56(62-57)38-27-28-52-44(30-38)40-20-9-11-26-51(40)65-52/h5-32,34H,33H2,1-4H3
• InChIKey: PFNAHCXUDRCGII-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.10
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 11-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-21,21,23,24-tetramethyl-11,15-diazaoctacyclo[13.13.1.116,20.02,14.04,12.05,10.025,29.024,30]triaconta-1(29),2(14),3,5,7,9,12,16,18,20(30),25,27-dodecaene?

The IUPAC name of 11-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-21,21,23,24-tetramethyl-11,15-diazaoctacyclo[13.13.1.116,20.02,14.04,12.05,10.025,29.024,30]triaconta-1(29),2(14),3,5,7,9,12,16,18,20(30),25,27-dodecaene (CID 167268613) is 11-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-21,21,23,24-tetramethyl-11,15-diazaoctacyclo[13.13.1.116,20.02,14.04,12.05,10.025,29.024,30]triaconta-1(29),2(14),3,5,7,9,12,16,18,20(30),25,27-dodecaene.

What is the SMILES notation for 11-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-21,21,23,24-tetramethyl-11,15-diazaoctacyclo[13.13.1.116,20.02,14.04,12.05,10.025,29.024,30]triaconta-1(29),2(14),3,5,7,9,12,16,18,20(30),25,27-dodecaene?

The canonical SMILES for 11-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-21,21,23,24-tetramethyl-11,15-diazaoctacyclo[13.13.1.116,20.02,14.04,12.05,10.025,29.024,30]triaconta-1(29),2(14),3,5,7,9,12,16,18,20(30),25,27-dodecaene is CC1CC(C)(C)c2cccc3c2C1(C)c1cccc2c4cc5c6ccccc6n(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7ccc8sc9ccccc9c8c7)n6)c5cc4n-3c12.

What is the InChIKey of 11-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-21,21,23,24-tetramethyl-11,15-diazaoctacyclo[13.13.1.116,20.02,14.04,12.05,10.025,29.024,30]triaconta-1(29),2(14),3,5,7,9,12,16,18,20(30),25,27-dodecaene?

The InChIKey is PFNAHCXUDRCGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H43N5S/c1-34-33-58(2,3)45-22-14-25-48-53(45)59(34,4)46-23-13-21-41-43-31-42-39-19-8-10-24-47(39)64(50(42)32-49(43)63(48)54(41)46)57-61-55(37-18-12-17-36(29-37)35-15-6-5-7-16-35)60-56(62-57)38-27-28-52-44(30-38)40-20-9-11-26-51(40)65-52/h5-32,34H,33H2,1-4H3.

What are the key properties of 11-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-21,21,23,24-tetramethyl-11,15-diazaoctacyclo[13.13.1.116,20.02,14.04,12.05,10.025,29.024,30]triaconta-1(29),2(14),3,5,7,9,12,16,18,20(30),25,27-dodecaene?

11-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-21,21,23,24-tetramethyl-11,15-diazaoctacyclo[13.13.1.116,20.02,14.04,12.05,10.025,29.024,30]triaconta-1(29),2(14),3,5,7,9,12,16,18,20(30),25,27-dodecaene has a molecular weight of 854.10 g/mol, XLogP of 15.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-21,21,23,24-tetramethyl-11,15-diazaoctacyclo[13.13.1.116,20.02,14.04,12.05,10.025,29.024,30]triaconta-1(29),2(14),3,5,7,9,12,16,18,20(30),25,27-dodecaene is sourced from PubChem (CID 167268613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).