11-[(2-iodophenyl)methyl]-5-[(3-iodophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one

C21H14I2N6O — CID 58503338

About 11-[(2-iodophenyl)methyl]-5-[(3-iodophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one

11-[(2-iodophenyl)methyl]-5-[(3-iodophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one (PubChem CID 58503338) has the molecular formula C21H14I2N6O and a molecular weight of 620.19 g/mol. Its IUPAC name is 11-[(2-iodophenyl)methyl]-5-[(3-iodophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one.

Molecular Properties

• Compound Name: 11-[(2-iodophenyl)methyl]-5-[(3-iodophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
• PubChem CID: 58503338
• Molecular Formula: C21H14I2N6O
• Molecular Weight: 620.19 g/mol
• Exact Mass: 619.93
• IUPAC Name: 11-[(2-iodophenyl)methyl]-5-[(3-iodophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
• SMILES: O=c1nc2c3ncn(Cc4ccccc4I)c3ncnc-2n1Cc1cccc(I)c1
• InChI: InChI=1S/C21H14I2N6O/c22-15-6-3-4-13(8-15)9-29-20-18(27-21(29)30)17-19(24-11-25-20)28(12-26-17)10-14-5-1-2-7-16(14)23/h1-8,11-12H,9-10H2
• InChIKey: HYEZELZCFZMTEI-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 78.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.19
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[(2-iodophenyl)methyl]-5-[(3-iodophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?

The IUPAC name of 11-[(2-iodophenyl)methyl]-5-[(3-iodophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one (CID 58503338) is 11-[(2-iodophenyl)methyl]-5-[(3-iodophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one.

What is the SMILES notation for 11-[(2-iodophenyl)methyl]-5-[(3-iodophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?

The canonical SMILES for 11-[(2-iodophenyl)methyl]-5-[(3-iodophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one is O=c1nc2c3ncn(Cc4ccccc4I)c3ncnc-2n1Cc1cccc(I)c1.

What is the InChIKey of 11-[(2-iodophenyl)methyl]-5-[(3-iodophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?

The InChIKey is HYEZELZCFZMTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14I2N6O/c22-15-6-3-4-13(8-15)9-29-20-18(27-21(29)30)17-19(24-11-25-20)28(12-26-17)10-14-5-1-2-7-16(14)23/h1-8,11-12H,9-10H2.

What are the key properties of 11-[(2-iodophenyl)methyl]-5-[(3-iodophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?

11-[(2-iodophenyl)methyl]-5-[(3-iodophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one has a molecular weight of 620.19 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(2-iodophenyl)methyl]-5-[(3-iodophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one is sourced from PubChem (CID 58503338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).