6-dibenzofuran-2-yl-24-(1-iodoniacyclohepta-3,5-dien-2-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),19,21,26-undecaene

C42H28IN2O2+ — CID 144604409

About 6-dibenzofuran-2-yl-24-(1-iodoniacyclohepta-3,5-dien-2-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),19,21,26-undecaene

6-dibenzofuran-2-yl-24-(1-iodoniacyclohepta-3,5-dien-2-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),19,21,26-undecaene (PubChem CID 144604409) has the molecular formula C42H28IN2O2+ and a molecular weight of 719.60 g/mol. Its IUPAC name is 6-dibenzofuran-2-yl-24-(1-iodoniacyclohepta-3,5-dien-2-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),19,21,26-undecaene.

Molecular Properties

• Compound Name: 6-dibenzofuran-2-yl-24-(1-iodoniacyclohepta-3,5-dien-2-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),19,21,26-undecaene
• PubChem CID: 144604409
• Molecular Formula: C42H28IN2O2+
• Molecular Weight: 719.60 g/mol
• Exact Mass: 719.12
• IUPAC Name: 6-dibenzofuran-2-yl-24-(1-iodoniacyclohepta-3,5-dien-2-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),19,21,26-undecaene
• SMILES: C1=CC[I+]C(N2c3ccc4c(oc5c4ccc4c5c5ccccc5n4-c4ccc5oc6ccccc6c5c4)c3C3C=CC=CC32)C=C1
• InChI: InChI=1S/C42H28IN2O2/c1-2-16-38(43-23-9-1)45-33-14-7-4-12-30(33)40-35(45)21-19-28-27-18-20-34-39(41(27)47-42(28)40)29-11-3-6-13-32(29)44(34)25-17-22-37-31(24-25)26-10-5-8-15-36(26)46-37/h1-22,24,30,33,38H,23H2/q+1
• InChIKey: VAOYBMDDJVPQDR-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 34.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.60
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-dibenzofuran-2-yl-24-(1-iodoniacyclohepta-3,5-dien-2-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),19,21,26-undecaene?

The IUPAC name of 6-dibenzofuran-2-yl-24-(1-iodoniacyclohepta-3,5-dien-2-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),19,21,26-undecaene (CID 144604409) is 6-dibenzofuran-2-yl-24-(1-iodoniacyclohepta-3,5-dien-2-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),19,21,26-undecaene.

What is the SMILES notation for 6-dibenzofuran-2-yl-24-(1-iodoniacyclohepta-3,5-dien-2-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),19,21,26-undecaene?

The canonical SMILES for 6-dibenzofuran-2-yl-24-(1-iodoniacyclohepta-3,5-dien-2-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),19,21,26-undecaene is C1=CC[I+]C(N2c3ccc4c(oc5c4ccc4c5c5ccccc5n4-c4ccc5oc6ccccc6c5c4)c3C3C=CC=CC32)C=C1.

What is the InChIKey of 6-dibenzofuran-2-yl-24-(1-iodoniacyclohepta-3,5-dien-2-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),19,21,26-undecaene?

The InChIKey is VAOYBMDDJVPQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28IN2O2/c1-2-16-38(43-23-9-1)45-33-14-7-4-12-30(33)40-35(45)21-19-28-27-18-20-34-39(41(27)47-42(28)40)29-11-3-6-13-32(29)44(34)25-17-22-37-31(24-25)26-10-5-8-15-36(26)46-37/h1-22,24,30,33,38H,23H2/q+1.

What are the key properties of 6-dibenzofuran-2-yl-24-(1-iodoniacyclohepta-3,5-dien-2-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),19,21,26-undecaene?

6-dibenzofuran-2-yl-24-(1-iodoniacyclohepta-3,5-dien-2-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),19,21,26-undecaene has a molecular weight of 719.60 g/mol, XLogP of 7.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-dibenzofuran-2-yl-24-(1-iodoniacyclohepta-3,5-dien-2-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),19,21,26-undecaene is sourced from PubChem (CID 144604409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).