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

C39H20F6I6O2 — CID 162591376

IUPAC1-[4-[[4-[2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESFC(F)(F)Oc1ccc(-c2ccc(-c3ccc(Cc4ccc(-c5ccc(-c6ccc(OC(F)(F)F)cc6)c(I)c5I)cc4I)c(I)c3)c(I)c2I)cc1
InChIInChI=1S/C39H20F6I6O2/c40-38(41,42)52-26-9-5-20(6-10-26)28-13-15-30(36(50)34(28)48)22-1-3-24(32(46)18-22)17-25-4-2-23(19-33(25)47)31-16-14-29(35(49)37(31)51)21-7-11-27(12-8-21)53-39(43,44)45/h1-16,18-19H,17H2
InChIKeyHCLVITULSYYBOB-UHFFFAOYSA-N
MW1396.00 g/mol
LogP15.37
Rot. Bonds8

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

1-[4-[[4-[2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 162591376) has the molecular formula C39H20F6I6O2 and a molecular weight of 1396.00 g/mol. Its IUPAC name is 1-[4-[[4-[2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-[4-[[4-[2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID162591376
Molecular FormulaC39H20F6I6O2
Molecular Weight1396.00 g/mol
Exact Mass1395.56
IUPAC Name1-[4-[[4-[2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESFC(F)(F)Oc1ccc(-c2ccc(-c3ccc(Cc4ccc(-c5ccc(-c6ccc(OC(F)(F)F)cc6)c(I)c5I)cc4I)c(I)c3)c(I)c2I)cc1
InChIInChI=1S/C39H20F6I6O2/c40-38(41,42)52-26-9-5-20(6-10-26)28-13-15-30(36(50)34(28)48)22-1-3-24(32(46)18-22)17-25-4-2-23(19-33(25)47)31-16-14-29(35(49)37(31)51)21-7-11-27(12-8-21)53-39(43,44)45/h1-16,18-19H,17H2
InChIKeyHCLVITULSYYBOB-UHFFFAOYSA-N
XLogP15.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001396.00
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-[[4-[2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]benzene with MolForge

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Related Compounds

1-[2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-[[4-[2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,3-diiodophenyl]methyl]-2,3-diiodobenzene
CID 144502790
2,3-diiodo-1-[3-iodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methylbenzene
CID 144502130
2-[4-[[4-[2,6-diiodo-4-(trifluoromethoxy)phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-1,3-diiodo-5-(trifluoromethoxy)benzene
CID 142304753
1,3-diiodo-2-[4-[[2-iodo-4-[2-iodo-6-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]phenyl]methyl]-3-methylphenyl]-5-[4-(trifluoromethoxy)phenyl]benzene
CID 162566262
[2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)phenyl]methanol
CID 118807199
[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]methanol
CID 118846484
1-(chloromethyl)-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene
CID 170552809
[2,6-bis[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanol
CID 134618312
2,4-dichloro-1-[4-(trifluoromethoxy)phenyl]benzene
CID 119008449
2-fluoro-3-iodo-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 133089043
1-fluoro-3,5-bis[4-(trifluoromethoxy)phenyl]benzene
CID 164895353
N-methyl-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 66478855

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1-[4-[[4-[2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]benzene (CID 162591376) is 1-[4-[[4-[2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-[4-[[4-[2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-[4-[[4-[2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]benzene is FC(F)(F)Oc1ccc(-c2ccc(-c3ccc(Cc4ccc(-c5ccc(-c6ccc(OC(F)(F)F)cc6)c(I)c5I)cc4I)c(I)c3)c(I)c2I)cc1.
What is the InChIKey of 1-[4-[[4-[2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is HCLVITULSYYBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H20F6I6O2/c40-38(41,42)52-26-9-5-20(6-10-26)28-13-15-30(36(50)34(28)48)22-1-3-24(32(46)18-22)17-25-4-2-23(19-33(25)47)31-16-14-29(35(49)37(31)51)21-7-11-27(12-8-21)53-39(43,44)45/h1-16,18-19H,17H2.
What are the key properties of 1-[4-[[4-[2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]benzene?
1-[4-[[4-[2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 1396.00 g/mol, XLogP of 15.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-iodophenyl]methyl]-3-iodophenyl]-2,3-diiodo-4-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 162591376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).