5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),18-octaene

C36H31NS — CID 70885653

About 5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),18-octaene

5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),18-octaene (PubChem CID 70885653) has the molecular formula C36H31NS and a molecular weight of 509.72 g/mol. Its IUPAC name is 5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),18-octaene.

Molecular Properties

• Compound Name: 5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),18-octaene
• PubChem CID: 70885653
• Molecular Formula: C36H31NS
• Molecular Weight: 509.72 g/mol
• Exact Mass: 509.22
• IUPAC Name: 5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),18-octaene
• SMILES: CC1(C)C2=C(C=CCC2)N2c3ccc(-c4cccc5sc6ccccc6c45)cc3C(C)(C)c3cccc1c32
• InChI: InChI=1S/C36H31NS/c1-35(2)25-13-6-7-16-29(25)37-30-20-19-22(21-28(30)36(3,4)27-15-10-14-26(35)34(27)37)23-12-9-18-32-33(23)24-11-5-8-17-31(24)38-32/h5,7-12,14-21H,6,13H2,1-4H3
• InChIKey: OOBKNAFEFOYWFR-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.72
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),18-octaene?

The IUPAC name of 5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),18-octaene (CID 70885653) is 5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),18-octaene.

What is the SMILES notation for 5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),18-octaene?

The canonical SMILES for 5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),18-octaene is CC1(C)C2=C(C=CCC2)N2c3ccc(-c4cccc5sc6ccccc6c45)cc3C(C)(C)c3cccc1c32.

What is the InChIKey of 5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),18-octaene?

The InChIKey is OOBKNAFEFOYWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31NS/c1-35(2)25-13-6-7-16-29(25)37-30-20-19-22(21-28(30)36(3,4)27-15-10-14-26(35)34(27)37)23-12-9-18-32-33(23)24-11-5-8-17-31(24)38-32/h5,7-12,14-21H,6,13H2,1-4H3.

What are the key properties of 5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),18-octaene?

5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),18-octaene has a molecular weight of 509.72 g/mol, XLogP of 10.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),18-octaene is sourced from PubChem (CID 70885653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).