19-iodo-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene

C36H21I — CID 163500447

About 19-iodo-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene

19-iodo-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene (PubChem CID 163500447) has the molecular formula C36H21I and a molecular weight of 580.47 g/mol. Its IUPAC name is 19-iodo-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene.

Molecular Properties

• Compound Name: 19-iodo-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene
• PubChem CID: 163500447
• Molecular Formula: C36H21I
• Molecular Weight: 580.47 g/mol
• Exact Mass: 580.07
• IUPAC Name: 19-iodo-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene
• SMILES: Ic1ccc2c(-c3ccccc3)c3c(c(-c4ccccc4)c2c1)-c1cc2ccccc2c2cccc-3c12
• InChI: InChI=1S/C36H21I/c37-25-18-19-28-30(21-25)33(23-12-5-2-6-13-23)36-31-20-24-14-7-8-15-26(24)27-16-9-17-29(34(27)31)35(36)32(28)22-10-3-1-4-11-22/h1-21H
• InChIKey: IQHHUNLKBJJOQN-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.47
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 19-iodo-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene?

The IUPAC name of 19-iodo-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene (CID 163500447) is 19-iodo-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene.

What is the SMILES notation for 19-iodo-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene?

The canonical SMILES for 19-iodo-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene is Ic1ccc2c(-c3ccccc3)c3c(c(-c4ccccc4)c2c1)-c1cc2ccccc2c2cccc-3c12.

What is the InChIKey of 19-iodo-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene?

The InChIKey is IQHHUNLKBJJOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21I/c37-25-18-19-28-30(21-25)33(23-12-5-2-6-13-23)36-31-20-24-14-7-8-15-26(24)27-16-9-17-29(34(27)31)35(36)32(28)22-10-3-1-4-11-22/h1-21H.

What are the key properties of 19-iodo-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene?

19-iodo-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene has a molecular weight of 580.47 g/mol, XLogP of 10.73, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 19-iodo-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene is sourced from PubChem (CID 163500447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).