2-ethylhexyl 2-[[4-[[4-[4-[[4,6-bis[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]amino]-6-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-1,3,5-triazin-2-yl]sulfanyl]acetate

C74H90N8O12S4 — CID 89056214

About 2-ethylhexyl 2-[[4-[[4-[4-[[4,6-bis[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]amino]-6-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-1,3,5-triazin-2-yl]sulfanyl]acetate

2-ethylhexyl 2-[[4-[[4-[4-[[4,6-bis[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]amino]-6-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-1,3,5-triazin-2-yl]sulfanyl]acetate (PubChem CID 89056214) has the molecular formula C74H90N8O12S4 and a molecular weight of 1411.85 g/mol. Its IUPAC name is 2-ethylhexyl 2-[[4-[[4-[4-[[4,6-bis[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]amino]-6-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-1,3,5-triazin-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: 2-ethylhexyl 2-[[4-[[4-[4-[[4,6-bis[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]amino]-6-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-1,3,5-triazin-2-yl]sulfanyl]acetate
• PubChem CID: 89056214
• Molecular Formula: C74H90N8O12S4
• Molecular Weight: 1411.85 g/mol
• Exact Mass: 1410.56
• IUPAC Name: 2-ethylhexyl 2-[[4-[[4-[4-[[4,6-bis[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]amino]-6-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-1,3,5-triazin-2-yl]sulfanyl]acetate
• SMILES: CCCCC(CC)COC(=O)CSc1nc(Nc2ccc(-c3ccc(Nc4nc(SCC(=O)OCC(CC)CCCC)nc(SCC(=O)OCC(CC)CCCC)n4)c4c3C(=O)c3ccccc3C4=O)c3c2C(=O)c2ccccc2C3=O)nc(SCC(=O)OCC(CC)CCCC)n1
• InChI: InChI=1S/C74H90N8O12S4/c1-9-17-25-45(13-5)37-91-57(83)41-95-71-77-69(78-72(81-71)96-42-58(84)92-38-46(14-6)26-18-10-2)75-55-35-33-49(61-63(55)67(89)53-31-23-21-29-51(53)65(61)87)50-34-36-56(64-62(50)66(88)52-30-22-24-32-54(52)68(64)90)76-70-79-73(97-43-59(85)93-39-47(15-7)27-19-11-3)82-74(80-70)98-44-60(86)94-40-48(16-8)28-20-12-4/h21-24,29-36,45-48H,9-20,25-28,37-44H2,1-8H3,(H,75,77,78,81)(H,76,79,80,82)
• InChIKey: FMWAYKRKMXPMKY-UHFFFAOYSA-N
• XLogP: 16.17
• TPSA: 274.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 41
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1411.85
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-[[4-[[4-[4-[[4,6-bis[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]amino]-6-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-1,3,5-triazin-2-yl]sulfanyl]acetate?

The IUPAC name of 2-ethylhexyl 2-[[4-[[4-[4-[[4,6-bis[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]amino]-6-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-1,3,5-triazin-2-yl]sulfanyl]acetate (CID 89056214) is 2-ethylhexyl 2-[[4-[[4-[4-[[4,6-bis[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]amino]-6-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-1,3,5-triazin-2-yl]sulfanyl]acetate.

What is the SMILES notation for 2-ethylhexyl 2-[[4-[[4-[4-[[4,6-bis[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]amino]-6-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-1,3,5-triazin-2-yl]sulfanyl]acetate?

The canonical SMILES for 2-ethylhexyl 2-[[4-[[4-[4-[[4,6-bis[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]amino]-6-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-1,3,5-triazin-2-yl]sulfanyl]acetate is CCCCC(CC)COC(=O)CSc1nc(Nc2ccc(-c3ccc(Nc4nc(SCC(=O)OCC(CC)CCCC)nc(SCC(=O)OCC(CC)CCCC)n4)c4c3C(=O)c3ccccc3C4=O)c3c2C(=O)c2ccccc2C3=O)nc(SCC(=O)OCC(CC)CCCC)n1.

What is the InChIKey of 2-ethylhexyl 2-[[4-[[4-[4-[[4,6-bis[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]amino]-6-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-1,3,5-triazin-2-yl]sulfanyl]acetate?

The InChIKey is FMWAYKRKMXPMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H90N8O12S4/c1-9-17-25-45(13-5)37-91-57(83)41-95-71-77-69(78-72(81-71)96-42-58(84)92-38-46(14-6)26-18-10-2)75-55-35-33-49(61-63(55)67(89)53-31-23-21-29-51(53)65(61)87)50-34-36-56(64-62(50)66(88)52-30-22-24-32-54(52)68(64)90)76-70-79-73(97-43-59(85)93-39-47(15-7)27-19-11-3)82-74(80-70)98-44-60(86)94-40-48(16-8)28-20-12-4/h21-24,29-36,45-48H,9-20,25-28,37-44H2,1-8H3,(H,75,77,78,81)(H,76,79,80,82).

What are the key properties of 2-ethylhexyl 2-[[4-[[4-[4-[[4,6-bis[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]amino]-6-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-1,3,5-triazin-2-yl]sulfanyl]acetate?

2-ethylhexyl 2-[[4-[[4-[4-[[4,6-bis[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]amino]-6-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-1,3,5-triazin-2-yl]sulfanyl]acetate has a molecular weight of 1411.85 g/mol, XLogP of 16.17, 41 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylhexyl 2-[[4-[[4-[4-[[4,6-bis[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]amino]-6-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-1,3,5-triazin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 89056214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).