(2,3,4,5,6-pentafluorophenyl) 5-(2,2,3,3,7,7,8,8-octamethyl-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

C48H46AsF5N4O9 — CID 58165712

About (2,3,4,5,6-pentafluorophenyl) 5-(2,2,3,3,7,7,8,8-octamethyl-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-(2,2,3,3,7,7,8,8-octamethyl-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 58165712) has the molecular formula C48H46AsF5N4O9 and a molecular weight of 992.83 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-(2,2,3,3,7,7,8,8-octamethyl-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-(2,2,3,3,7,7,8,8-octamethyl-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: 58165712
• Molecular Formula: C48H46AsF5N4O9
• Molecular Weight: 992.83 g/mol
• Exact Mass: 992.24
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 5-(2,2,3,3,7,7,8,8-octamethyl-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: 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)(OC1(C)C)OC(C)(C)C(C)(C)O2
• InChI: InChI=1S/C48H46AsF5N4O9/c1-45(2)46(3,4)65-49(64-45,66-47(5,6)48(7,8)67-49)29-22-31-28(21-33(56-31)43(60)63-41-38(53)36(51)35(50)37(52)39(41)54)26-17-19-58(40(26)29)42(59)32-20-27-25-16-18-57(34(25)15-14-30(27)55-32)44(61)62-23-24-12-10-9-11-13-24/h9-15,20-22,55-56H,16-19,23H2,1-8H3
• InChIKey: YAYKTJPYWAIEHM-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 144.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.83
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-(2,2,3,3,7,7,8,8-octamethyl-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-(2,2,3,3,7,7,8,8-octamethyl-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 58165712) is (2,3,4,5,6-pentafluorophenyl) 5-(2,2,3,3,7,7,8,8-octamethyl-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-(2,2,3,3,7,7,8,8-octamethyl-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-(2,2,3,3,7,7,8,8-octamethyl-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 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)(OC1(C)C)OC(C)(C)C(C)(C)O2.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-(2,2,3,3,7,7,8,8-octamethyl-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 YAYKTJPYWAIEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46AsF5N4O9/c1-45(2)46(3,4)65-49(64-45,66-47(5,6)48(7,8)67-49)29-22-31-28(21-33(56-31)43(60)63-41-38(53)36(51)35(50)37(52)39(41)54)26-17-19-58(40(26)29)42(59)32-20-27-25-16-18-57(34(25)15-14-30(27)55-32)44(61)62-23-24-12-10-9-11-13-24/h9-15,20-22,55-56H,16-19,23H2,1-8H3.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-(2,2,3,3,7,7,8,8-octamethyl-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-(2,2,3,3,7,7,8,8-octamethyl-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 992.83 g/mol, XLogP of 9.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 5-(2,2,3,3,7,7,8,8-octamethyl-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 58165712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).