2-[5-(8-heptadecan-9-yl-11-methyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

C43H49N7S4 — CID 88853511

About 2-[5-(8-heptadecan-9-yl-11-methyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

2-[5-(8-heptadecan-9-yl-11-methyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (PubChem CID 88853511) has the molecular formula C43H49N7S4 and a molecular weight of 792.18 g/mol. Its IUPAC name is 2-[5-(8-heptadecan-9-yl-11-methyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene.

Molecular Properties

• Compound Name: 2-[5-(8-heptadecan-9-yl-11-methyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
• PubChem CID: 88853511
• Molecular Formula: C43H49N7S4
• Molecular Weight: 792.18 g/mol
• Exact Mass: 791.29
• IUPAC Name: 2-[5-(8-heptadecan-9-yl-11-methyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
• SMILES: CCCCCCCCC(CCCCCCCC)n1c2cc(C)cnc2c2ncc(-c3ccc(-c4c5c(c(-c6ccc(C)s6)c6nsnc46)N=S=N5)s3)cc21
• InChI: InChI=1S/C43H49N7S4/c1-5-7-9-11-13-15-17-30(18-16-14-12-10-8-6-2)50-31-23-27(3)25-44-38(31)39-32(50)24-29(26-45-39)33-21-22-35(52-33)37-42-40(46-53-48-42)36(34-20-19-28(4)51-34)41-43(37)49-54-47-41/h19-26,30H,5-18H2,1-4H3
• InChIKey: RSOXASFEGRMHIZ-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 81.21 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.18
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(8-heptadecan-9-yl-11-methyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?

The IUPAC name of 2-[5-(8-heptadecan-9-yl-11-methyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (CID 88853511) is 2-[5-(8-heptadecan-9-yl-11-methyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene.

What is the SMILES notation for 2-[5-(8-heptadecan-9-yl-11-methyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?

The canonical SMILES for 2-[5-(8-heptadecan-9-yl-11-methyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is CCCCCCCCC(CCCCCCCC)n1c2cc(C)cnc2c2ncc(-c3ccc(-c4c5c(c(-c6ccc(C)s6)c6nsnc46)N=S=N5)s3)cc21.

What is the InChIKey of 2-[5-(8-heptadecan-9-yl-11-methyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?

The InChIKey is RSOXASFEGRMHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N7S4/c1-5-7-9-11-13-15-17-30(18-16-14-12-10-8-6-2)50-31-23-27(3)25-44-38(31)39-32(50)24-29(26-45-39)33-21-22-35(52-33)37-42-40(46-53-48-42)36(34-20-19-28(4)51-34)41-43(37)49-54-47-41/h19-26,30H,5-18H2,1-4H3.

What are the key properties of 2-[5-(8-heptadecan-9-yl-11-methyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?

2-[5-(8-heptadecan-9-yl-11-methyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene has a molecular weight of 792.18 g/mol, XLogP of 15.10, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(8-heptadecan-9-yl-11-methyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is sourced from PubChem (CID 88853511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).