2-[11-(furan-2-yl)-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan;7-methyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-(3-methylthiophen-2-yl)-5-[5-(3-methylthiophen-2-yl)thiophen-2-yl]thiophene

C59H37NO2S10 — CID 158747171

About 2-[11-(furan-2-yl)-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan;7-methyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-(3-methylthiophen-2-yl)-5-[5-(3-methylthiophen-2-yl)thiophen-2-yl]thiophene

2-[11-(furan-2-yl)-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan;7-methyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-(3-methylthiophen-2-yl)-5-[5-(3-methylthiophen-2-yl)thiophen-2-yl]thiophene (PubChem CID 158747171) has the molecular formula C59H37NO2S10 and a molecular weight of 1112.62 g/mol. Its IUPAC name is 2-[11-(furan-2-yl)-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan;7-methyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-(3-methylthiophen-2-yl)-5-[5-(3-methylthiophen-2-yl)thiophen-2-yl]thiophene.

Molecular Properties

• Compound Name: 2-[11-(furan-2-yl)-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan;7-methyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-(3-methylthiophen-2-yl)-5-[5-(3-methylthiophen-2-yl)thiophen-2-yl]thiophene
• PubChem CID: 158747171
• Molecular Formula: C59H37NO2S10
• Molecular Weight: 1112.62 g/mol
• Exact Mass: 1111.00
• IUPAC Name: 2-[11-(furan-2-yl)-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan;7-methyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-(3-methylthiophen-2-yl)-5-[5-(3-methylthiophen-2-yl)thiophen-2-yl]thiophene
• SMILES: Cc1ccsc1-c1ccc(-c2ccc(-c3sccc3C)s2)s1.Cn1c2cc(-c3cccs3)sc2c2sc(-c3cccs3)cc21.c1coc(-c2sc3cccc4c5c(-c6ccco6)sc6cccc(c2c34)c65)c1
• InChI: InChI=1S/C24H12O2S2.C18H14S4.C17H11NS4/c1-5-13-19-17(9-1)27-24(16-8-4-12-26-16)22(19)14-6-2-10-18-20(14)21(13)23(28-18)15-7-3-11-25-15;1-11-7-9-19-17(11)15-5-3-13(21-15)14-4-6-16(22-14)18-12(2)8-10-20-18;1-18-10-8-14(12-4-2-6-19-12)21-16(10)17-11(18)9-15(22-17)13-5-3-7-20-13/h1-12H;3-10H,1-2H3;2-9H,1H3
• InChIKey: INAGCCSEAXQIKJ-UHFFFAOYSA-N
• XLogP: 22.84
• TPSA: 31.21 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.62
LogP ≤ 5	22.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[11-(furan-2-yl)-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan;7-methyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-(3-methylthiophen-2-yl)-5-[5-(3-methylthiophen-2-yl)thiophen-2-yl]thiophene?

The IUPAC name of 2-[11-(furan-2-yl)-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan;7-methyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-(3-methylthiophen-2-yl)-5-[5-(3-methylthiophen-2-yl)thiophen-2-yl]thiophene (CID 158747171) is 2-[11-(furan-2-yl)-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan;7-methyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-(3-methylthiophen-2-yl)-5-[5-(3-methylthiophen-2-yl)thiophen-2-yl]thiophene.

What is the SMILES notation for 2-[11-(furan-2-yl)-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan;7-methyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-(3-methylthiophen-2-yl)-5-[5-(3-methylthiophen-2-yl)thiophen-2-yl]thiophene?

The canonical SMILES for 2-[11-(furan-2-yl)-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan;7-methyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-(3-methylthiophen-2-yl)-5-[5-(3-methylthiophen-2-yl)thiophen-2-yl]thiophene is Cc1ccsc1-c1ccc(-c2ccc(-c3sccc3C)s2)s1.Cn1c2cc(-c3cccs3)sc2c2sc(-c3cccs3)cc21.c1coc(-c2sc3cccc4c5c(-c6ccco6)sc6cccc(c2c34)c65)c1.

What is the InChIKey of 2-[11-(furan-2-yl)-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan;7-methyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-(3-methylthiophen-2-yl)-5-[5-(3-methylthiophen-2-yl)thiophen-2-yl]thiophene?

The InChIKey is INAGCCSEAXQIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12O2S2.C18H14S4.C17H11NS4/c1-5-13-19-17(9-1)27-24(16-8-4-12-26-16)22(19)14-6-2-10-18-20(14)21(13)23(28-18)15-7-3-11-25-15;1-11-7-9-19-17(11)15-5-3-13(21-15)14-4-6-16(22-14)18-12(2)8-10-20-18;1-18-10-8-14(12-4-2-6-19-12)21-16(10)17-11(18)9-15(22-17)13-5-3-7-20-13/h1-12H;3-10H,1-2H3;2-9H,1H3.

What are the key properties of 2-[11-(furan-2-yl)-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan;7-methyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-(3-methylthiophen-2-yl)-5-[5-(3-methylthiophen-2-yl)thiophen-2-yl]thiophene?

2-[11-(furan-2-yl)-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan;7-methyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-(3-methylthiophen-2-yl)-5-[5-(3-methylthiophen-2-yl)thiophen-2-yl]thiophene has a molecular weight of 1112.62 g/mol, XLogP of 22.84, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-(furan-2-yl)-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan;7-methyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-(3-methylthiophen-2-yl)-5-[5-(3-methylthiophen-2-yl)thiophen-2-yl]thiophene is sourced from PubChem (CID 158747171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).