7-(3-iodophenyl)-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene

C28H15IO2 — CID 130191095

About 7-(3-iodophenyl)-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene

7-(3-iodophenyl)-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene (PubChem CID 130191095) has the molecular formula C28H15IO2 and a molecular weight of 510.33 g/mol. Its IUPAC name is 7-(3-iodophenyl)-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene.

Molecular Properties

• Compound Name: 7-(3-iodophenyl)-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene
• PubChem CID: 130191095
• Molecular Formula: C28H15IO2
• Molecular Weight: 510.33 g/mol
• Exact Mass: 510.01
• IUPAC Name: 7-(3-iodophenyl)-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene
• SMILES: Ic1cccc(-c2ccc3oc4c(ccc5c6cc7ccccc7cc6oc54)c3c2)c1
• InChI: InChI=1S/C28H15IO2/c29-20-7-3-6-16(12-20)19-8-11-25-23(14-19)21-9-10-22-24-13-17-4-1-2-5-18(17)15-26(24)31-28(22)27(21)30-25/h1-15H
• InChIKey: GRYXGJXPFRLGLG-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.33
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(3-iodophenyl)-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene?

The IUPAC name of 7-(3-iodophenyl)-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene (CID 130191095) is 7-(3-iodophenyl)-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene.

What is the SMILES notation for 7-(3-iodophenyl)-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene?

The canonical SMILES for 7-(3-iodophenyl)-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene is Ic1cccc(-c2ccc3oc4c(ccc5c6cc7ccccc7cc6oc54)c3c2)c1.

What is the InChIKey of 7-(3-iodophenyl)-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene?

The InChIKey is GRYXGJXPFRLGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15IO2/c29-20-7-3-6-16(12-20)19-8-11-25-23(14-19)21-9-10-22-24-13-17-4-1-2-5-18(17)15-26(24)31-28(22)27(21)30-25/h1-15H.

What are the key properties of 7-(3-iodophenyl)-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene?

7-(3-iodophenyl)-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene has a molecular weight of 510.33 g/mol, XLogP of 8.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-iodophenyl)-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene is sourced from PubChem (CID 130191095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).