3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6,7-bis(2-ethylhexyl)-1-methylbenzo[f][2]benzothiole-4,9-dione

C55H79NO2S3 — CID 58401196

About 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6,7-bis(2-ethylhexyl)-1-methylbenzo[f][2]benzothiole-4,9-dione

3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6,7-bis(2-ethylhexyl)-1-methylbenzo[f][2]benzothiole-4,9-dione (PubChem CID 58401196) has the molecular formula C55H79NO2S3 and a molecular weight of 882.44 g/mol. Its IUPAC name is 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6,7-bis(2-ethylhexyl)-1-methylbenzo[f][2]benzothiole-4,9-dione.

Molecular Properties

• Compound Name: 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6,7-bis(2-ethylhexyl)-1-methylbenzo[f][2]benzothiole-4,9-dione
• PubChem CID: 58401196
• Molecular Formula: C55H79NO2S3
• Molecular Weight: 882.44 g/mol
• Exact Mass: 881.53
• IUPAC Name: 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6,7-bis(2-ethylhexyl)-1-methylbenzo[f][2]benzothiole-4,9-dione
• SMILES: CCCCC(CC)Cc1cc2c(cc1CC(CC)CCCC)C(=O)c1c(-c3cc4c(s3)c3sc(C)cc3n4C(CC(CC)CCCC)CC(CC)CCCC)sc(C)c1C2=O
• InChI: InChI=1S/C55H79NO2S3/c1-11-19-23-37(15-5)28-41-32-44-45(33-42(41)29-38(16-6)24-20-12-2)52(58)50-49(51(44)57)36(10)60-55(50)48-34-47-54(61-48)53-46(27-35(9)59-53)56(47)43(30-39(17-7)25-21-13-3)31-40(18-8)26-22-14-4/h27,32-34,37-40,43H,11-26,28-31H2,1-10H3
• InChIKey: SBFAKYVUULKEDS-UHFFFAOYSA-N
• XLogP: 18.31
• TPSA: 39.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.44
LogP ≤ 5	18.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6,7-bis(2-ethylhexyl)-1-methylbenzo[f][2]benzothiole-4,9-dione?

The IUPAC name of 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6,7-bis(2-ethylhexyl)-1-methylbenzo[f][2]benzothiole-4,9-dione (CID 58401196) is 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6,7-bis(2-ethylhexyl)-1-methylbenzo[f][2]benzothiole-4,9-dione.

What is the SMILES notation for 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6,7-bis(2-ethylhexyl)-1-methylbenzo[f][2]benzothiole-4,9-dione?

The canonical SMILES for 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6,7-bis(2-ethylhexyl)-1-methylbenzo[f][2]benzothiole-4,9-dione is CCCCC(CC)Cc1cc2c(cc1CC(CC)CCCC)C(=O)c1c(-c3cc4c(s3)c3sc(C)cc3n4C(CC(CC)CCCC)CC(CC)CCCC)sc(C)c1C2=O.

What is the InChIKey of 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6,7-bis(2-ethylhexyl)-1-methylbenzo[f][2]benzothiole-4,9-dione?

The InChIKey is SBFAKYVUULKEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H79NO2S3/c1-11-19-23-37(15-5)28-41-32-44-45(33-42(41)29-38(16-6)24-20-12-2)52(58)50-49(51(44)57)36(10)60-55(50)48-34-47-54(61-48)53-46(27-35(9)59-53)56(47)43(30-39(17-7)25-21-13-3)31-40(18-8)26-22-14-4/h27,32-34,37-40,43H,11-26,28-31H2,1-10H3.

What are the key properties of 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6,7-bis(2-ethylhexyl)-1-methylbenzo[f][2]benzothiole-4,9-dione?

3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6,7-bis(2-ethylhexyl)-1-methylbenzo[f][2]benzothiole-4,9-dione has a molecular weight of 882.44 g/mol, XLogP of 18.31, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(5,9-diethyltridecan-7-yl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6,7-bis(2-ethylhexyl)-1-methylbenzo[f][2]benzothiole-4,9-dione is sourced from PubChem (CID 58401196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).