iodocopper;6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene

C42H42CuIN2O4 — CID 11988469

About iodocopper;6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene

iodocopper;6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene (PubChem CID 11988469) has the molecular formula C42H42CuIN2O4 and a molecular weight of 829.26 g/mol. Its IUPAC name is iodocopper;6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene.

Molecular Properties

• Compound Name: iodocopper;6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene
• PubChem CID: 11988469
• Molecular Formula: C42H42CuIN2O4
• Molecular Weight: 829.26 g/mol
• Exact Mass: 828.15
• IUPAC Name: iodocopper;6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene
• SMILES: [Cu]I.c1cc2cc(c1)OCCCCCCOc1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)OCCCCCCO2
• InChI: InChI=1S/C42H42N2O4.Cu.HI/c1-3-7-28-47-37-10-9-11-38(30-37)48-29-8-4-2-6-27-46-36-22-16-32(17-23-36)40-25-19-34-13-12-33-18-24-39(43-41(33)42(34)44-40)31-14-20-35(21-15-31)45-26-5-1;;/h9-25,30H,1-8,26-29H2;;1H/q;+1;/p-1
• InChIKey: MZLQLKUVRKWLAM-UHFFFAOYSA-M
• XLogP: 11.35
• TPSA: 62.70 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.26
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iodocopper;6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene?

The IUPAC name of iodocopper;6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene (CID 11988469) is iodocopper;6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene.

What is the SMILES notation for iodocopper;6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene?

The canonical SMILES for iodocopper;6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene is [Cu]I.c1cc2cc(c1)OCCCCCCOc1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)OCCCCCCO2.

What is the InChIKey of iodocopper;6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene?

The InChIKey is MZLQLKUVRKWLAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H42N2O4.Cu.HI/c1-3-7-28-47-37-10-9-11-38(30-37)48-29-8-4-2-6-27-46-36-22-16-32(17-23-36)40-25-19-34-13-12-33-18-24-39(43-41(33)42(34)44-40)31-14-20-35(21-15-31)45-26-5-1;;/h9-25,30H,1-8,26-29H2;;1H/q;+1;/p-1.

What are the key properties of iodocopper;6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene?

iodocopper;6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene has a molecular weight of 829.26 g/mol, XLogP of 11.35, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for iodocopper;6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene is sourced from PubChem (CID 11988469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).