(2,3,4,5,6-pentafluorophenyl) 5-[7,8-bis(cyanomethyl)-2,3-bis(isocyanomethyl)-2,3,7,8-tetramethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl]-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

C52H42AsF5N8O9 — CID 59467543

About (2,3,4,5,6-pentafluorophenyl) 5-[7,8-bis(cyanomethyl)-2,3-bis(isocyanomethyl)-2,3,7,8-tetramethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl]-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

(2,3,4,5,6-pentafluorophenyl) 5-[7,8-bis(cyanomethyl)-2,3-bis(isocyanomethyl)-2,3,7,8-tetramethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl]-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 59467543) has the molecular formula C52H42AsF5N8O9 and a molecular weight of 1092.87 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-[7,8-bis(cyanomethyl)-2,3-bis(isocyanomethyl)-2,3,7,8-tetramethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl]-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 5-[7,8-bis(cyanomethyl)-2,3-bis(isocyanomethyl)-2,3,7,8-tetramethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl]-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
• PubChem CID: 59467543
• Molecular Formula: C52H42AsF5N8O9
• Molecular Weight: 1092.87 g/mol
• Exact Mass: 1092.22
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 5-[7,8-bis(cyanomethyl)-2,3-bis(isocyanomethyl)-2,3,7,8-tetramethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl]-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
• SMILES: [C-]#[N+]CC1(C)O[As]2(c3cc4[nH]c(C(=O)Oc5c(F)c(F)c(F)c(F)c5F)cc4c4c3N(C(=O)c3cc5c6c(ccc5[nH]3)N(C(=O)OCc3ccccc3)CC6)CC4)(OC(C)(CC#N)C(C)(CC#N)O2)OC1(C)C[N+]#[C-]
• InChI: InChI=1S/C52H42AsF5N8O9/c1-49(16-18-59)50(2,17-19-60)73-53(72-49,74-51(3,26-61-5)52(4,75-53)27-62-6)33-24-35-32(23-37(64-35)47(68)71-45-42(57)40(55)39(54)41(56)43(45)58)30-15-21-66(44(30)33)46(67)36-22-31-29-14-20-65(38(29)13-12-34(31)63-36)48(69)70-25-28-10-8-7-9-11-28/h7-13,22-24,63-64H,14-17,20-21,25-27H2,1-4H3
• InChIKey: QMSISSLQAOMCEG-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 200.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.87
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[7,8-bis(cyanomethyl)-2,3-bis(isocyanomethyl)-2,3,7,8-tetramethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl]-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[7,8-bis(cyanomethyl)-2,3-bis(isocyanomethyl)-2,3,7,8-tetramethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl]-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 59467543) is (2,3,4,5,6-pentafluorophenyl) 5-[7,8-bis(cyanomethyl)-2,3-bis(isocyanomethyl)-2,3,7,8-tetramethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl]-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-[7,8-bis(cyanomethyl)-2,3-bis(isocyanomethyl)-2,3,7,8-tetramethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl]-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-[7,8-bis(cyanomethyl)-2,3-bis(isocyanomethyl)-2,3,7,8-tetramethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl]-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is [C-]#[N+]CC1(C)O[As]2(c3cc4[nH]c(C(=O)Oc5c(F)c(F)c(F)c(F)c5F)cc4c4c3N(C(=O)c3cc5c6c(ccc5[nH]3)N(C(=O)OCc3ccccc3)CC6)CC4)(OC(C)(CC#N)C(C)(CC#N)O2)OC1(C)C[N+]#[C-].

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-[7,8-bis(cyanomethyl)-2,3-bis(isocyanomethyl)-2,3,7,8-tetramethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl]-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?

The InChIKey is QMSISSLQAOMCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42AsF5N8O9/c1-49(16-18-59)50(2,17-19-60)73-53(72-49,74-51(3,26-61-5)52(4,75-53)27-62-6)33-24-35-32(23-37(64-35)47(68)71-45-42(57)40(55)39(54)41(56)43(45)58)30-15-21-66(44(30)33)46(67)36-22-31-29-14-20-65(38(29)13-12-34(31)63-36)48(69)70-25-28-10-8-7-9-11-28/h7-13,22-24,63-64H,14-17,20-21,25-27H2,1-4H3.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-[7,8-bis(cyanomethyl)-2,3-bis(isocyanomethyl)-2,3,7,8-tetramethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl]-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?

(2,3,4,5,6-pentafluorophenyl) 5-[7,8-bis(cyanomethyl)-2,3-bis(isocyanomethyl)-2,3,7,8-tetramethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl]-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 1092.87 g/mol, XLogP of 8.86, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 5-[7,8-bis(cyanomethyl)-2,3-bis(isocyanomethyl)-2,3,7,8-tetramethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl]-6-(6-phenylmethoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 59467543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).