2-[4-[[4-[2,6-diiodo-4-(trifluoromethoxy)phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-1,3-diiodo-5-(trifluoromethoxy)benzene

C27H12F6I6O2 — CID 142304753

About 2-[4-[[4-[2,6-diiodo-4-(trifluoromethoxy)phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-1,3-diiodo-5-(trifluoromethoxy)benzene

2-[4-[[4-[2,6-diiodo-4-(trifluoromethoxy)phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-1,3-diiodo-5-(trifluoromethoxy)benzene (PubChem CID 142304753) has the molecular formula C27H12F6I6O2 and a molecular weight of 1243.80 g/mol. Its IUPAC name is 2-[4-[[4-[2,6-diiodo-4-(trifluoromethoxy)phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-1,3-diiodo-5-(trifluoromethoxy)benzene.

Molecular Properties

• Compound Name: 2-[4-[[4-[2,6-diiodo-4-(trifluoromethoxy)phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-1,3-diiodo-5-(trifluoromethoxy)benzene
• PubChem CID: 142304753
• Molecular Formula: C27H12F6I6O2
• Molecular Weight: 1243.80 g/mol
• Exact Mass: 1243.50
• IUPAC Name: 2-[4-[[4-[2,6-diiodo-4-(trifluoromethoxy)phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-1,3-diiodo-5-(trifluoromethoxy)benzene
• SMILES: FC(F)(F)Oc1cc(I)c(-c2ccc(Cc3ccc(-c4c(I)cc(OC(F)(F)F)cc4I)cc3I)c(I)c2)c(I)c1
• InChI: InChI=1S/C27H12F6I6O2/c28-26(29,30)40-16-8-20(36)24(21(37)9-16)14-3-1-12(18(34)6-14)5-13-2-4-15(7-19(13)35)25-22(38)10-17(11-23(25)39)41-27(31,32)33/h1-4,6-11H,5H2
• InChIKey: KBAQNXVBVHSZPJ-UHFFFAOYSA-N
• XLogP: 12.04
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1243.80
LogP ≤ 5	12.04
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 2-[4-[[4-[2,6-diiodo-4-(trifluoromethoxy)phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-1,3-diiodo-5-(trifluoromethoxy)benzene?

The IUPAC name of 2-[4-[[4-[2,6-diiodo-4-(trifluoromethoxy)phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-1,3-diiodo-5-(trifluoromethoxy)benzene (CID 142304753) is 2-[4-[[4-[2,6-diiodo-4-(trifluoromethoxy)phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-1,3-diiodo-5-(trifluoromethoxy)benzene.

What is the SMILES notation for 2-[4-[[4-[2,6-diiodo-4-(trifluoromethoxy)phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-1,3-diiodo-5-(trifluoromethoxy)benzene?

The canonical SMILES for 2-[4-[[4-[2,6-diiodo-4-(trifluoromethoxy)phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-1,3-diiodo-5-(trifluoromethoxy)benzene is FC(F)(F)Oc1cc(I)c(-c2ccc(Cc3ccc(-c4c(I)cc(OC(F)(F)F)cc4I)cc3I)c(I)c2)c(I)c1.

What is the InChIKey of 2-[4-[[4-[2,6-diiodo-4-(trifluoromethoxy)phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-1,3-diiodo-5-(trifluoromethoxy)benzene?

The InChIKey is KBAQNXVBVHSZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12F6I6O2/c28-26(29,30)40-16-8-20(36)24(21(37)9-16)14-3-1-12(18(34)6-14)5-13-2-4-15(7-19(13)35)25-22(38)10-17(11-23(25)39)41-27(31,32)33/h1-4,6-11H,5H2.

What are the key properties of 2-[4-[[4-[2,6-diiodo-4-(trifluoromethoxy)phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-1,3-diiodo-5-(trifluoromethoxy)benzene?

2-[4-[[4-[2,6-diiodo-4-(trifluoromethoxy)phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-1,3-diiodo-5-(trifluoromethoxy)benzene has a molecular weight of 1243.80 g/mol, XLogP of 12.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[2,6-diiodo-4-(trifluoromethoxy)phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-1,3-diiodo-5-(trifluoromethoxy)benzene is sourced from PubChem (CID 142304753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).