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

C41H26F6I4O2 — CID 162566262

IUPAC1,3-diiodo-2-[4-[[2-iodo-4-[2-iodo-6-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]phenyl]methyl]-3-methylphenyl]-5-[4-(trifluoromethoxy)phenyl]benzene
SMILESCc1cc(-c2c(I)cc(-c3ccc(OC(F)(F)F)cc3)cc2I)ccc1Cc1ccc(-c2c(C)cc(-c3ccc(OC(F)(F)F)cc3)cc2I)cc1I
InChIInChI=1S/C41H26F6I4O2/c1-22-15-28(39-36(50)20-31(21-37(39)51)25-9-13-33(14-10-25)53-41(45,46)47)5-3-26(22)17-27-4-6-29(18-34(27)48)38-23(2)16-30(19-35(38)49)24-7-11-32(12-8-24)52-40(42,43)44/h3-16,18-21H,17H2,1-2H3
InChIKeyNRWFHTZWTIXGPL-UHFFFAOYSA-N
MW1172.26 g/mol
LogP14.78
Rot. Bonds8

About 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

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 (PubChem CID 162566262) has the molecular formula C41H26F6I4O2 and a molecular weight of 1172.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-diiodo-2-[4-[[2-iodo-4-[2-iodo-6-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]phenyl]methyl]-3-methylphenyl]-5-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID162566262
Molecular FormulaC41H26F6I4O2
Molecular Weight1172.26 g/mol
Exact Mass1171.80
IUPAC Name1,3-diiodo-2-[4-[[2-iodo-4-[2-iodo-6-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]phenyl]methyl]-3-methylphenyl]-5-[4-(trifluoromethoxy)phenyl]benzene
SMILESCc1cc(-c2c(I)cc(-c3ccc(OC(F)(F)F)cc3)cc2I)ccc1Cc1ccc(-c2c(C)cc(-c3ccc(OC(F)(F)F)cc3)cc2I)cc1I
InChIInChI=1S/C41H26F6I4O2/c1-22-15-28(39-36(50)20-31(21-37(39)51)25-9-13-33(14-10-25)53-41(45,46)47)5-3-26(22)17-27-4-6-29(18-34(27)48)38-23(2)16-30(19-35(38)49)24-7-11-32(12-8-24)52-40(42,43)44/h3-16,18-21H,17H2,1-2H3
InChIKeyNRWFHTZWTIXGPL-UHFFFAOYSA-N
XLogP14.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001172.26
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2c(I)cc(-c3ccc(OC(F)(F)F)cc3)cc2I)ccc1Cc1ccc(-c2c(C)cc(-c3ccc(OC(F)(F)F)cc3)cc2I)cc1I.
What is the InChIKey of 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?
The InChIKey is NRWFHTZWTIXGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26F6I4O2/c1-22-15-28(39-36(50)20-31(21-37(39)51)25-9-13-33(14-10-25)53-41(45,46)47)5-3-26(22)17-27-4-6-29(18-34(27)48)38-23(2)16-30(19-35(38)49)24-7-11-32(12-8-24)52-40(42,43)44/h3-16,18-21H,17H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1172.26 g/mol, XLogP of 14.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162566262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).