11-(4-dibenzothiophen-2-yl-6-phenyl-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

C53H39N5S — CID 167268457

About 11-(4-dibenzothiophen-2-yl-6-phenyl-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-phenyl-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 167268457) has the molecular formula C53H39N5S and a molecular weight of 778.00 g/mol. Its IUPAC name is 11-(4-dibenzothiophen-2-yl-6-phenyl-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-phenyl-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: 167268457
• Molecular Formula: C53H39N5S
• Molecular Weight: 778.00 g/mol
• Exact Mass: 777.29
• IUPAC Name: 11-(4-dibenzothiophen-2-yl-6-phenyl-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(-c7ccccc7)nc(-c7ccc8sc9ccccc9c8c7)n6)c5cc4n-3c12
• InChI: InChI=1S/C53H39N5S/c1-30-29-52(2,3)39-19-13-22-42-47(39)53(30,4)40-20-12-18-35-37-27-36-33-16-8-10-21-41(33)58(44(36)28-43(37)57(42)48(35)40)51-55-49(31-14-6-5-7-15-31)54-50(56-51)32-24-25-46-38(26-32)34-17-9-11-23-45(34)59-46/h5-28,30H,29H2,1-4H3
• InChIKey: CKQJYJSEEPKAIN-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.00
LogP ≤ 5	13.70
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-phenyl-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-phenyl-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 167268457) is 11-(4-dibenzothiophen-2-yl-6-phenyl-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-phenyl-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-phenyl-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(-c7ccccc7)nc(-c7ccc8sc9ccccc9c8c7)n6)c5cc4n-3c12.

What is the InChIKey of 11-(4-dibenzothiophen-2-yl-6-phenyl-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 CKQJYJSEEPKAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N5S/c1-30-29-52(2,3)39-19-13-22-42-47(39)53(30,4)40-20-12-18-35-37-27-36-33-16-8-10-21-41(33)58(44(36)28-43(37)57(42)48(35)40)51-55-49(31-14-6-5-7-15-31)54-50(56-51)32-24-25-46-38(26-32)34-17-9-11-23-45(34)59-46/h5-28,30H,29H2,1-4H3.

What are the key properties of 11-(4-dibenzothiophen-2-yl-6-phenyl-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-phenyl-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 778.00 g/mol, XLogP of 13.70, 3 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-phenyl-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 167268457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).