2,4-ditert-butyl-1-[4-[3-[4-(2,4-ditert-butylphenyl)-2-iodophenoxy]propoxy]-3-iodophenyl]benzene

C43H54I2O2 — CID 178068798

IUPAC2,4-ditert-butyl-1-[4-[3-[4-(2,4-ditert-butylphenyl)-2-iodophenoxy]propoxy]-3-iodophenyl]benzene
SMILESCC(C)(C)c1ccc(-c2ccc(OCCCOc3ccc(-c4ccc(C(C)(C)C)cc4C(C)(C)C)cc3I)c(I)c2)c(C(C)(C)C)c1
InChIInChI=1S/C43H54I2O2/c1-40(2,3)30-16-18-32(34(26-30)42(7,8)9)28-14-20-38(36(44)24-28)46-22-13-23-47-39-21-15-29(25-37(39)45)33-19-17-31(41(4,5)6)27-35(33)43(10,11)12/h14-21,24-27H,13,22-23H2,1-12H3
InChIKeyWUXBDBSZVKUREE-UHFFFAOYSA-N
MW856.71 g/mol
LogP13.27
Rot. Bonds8

About 2,4-ditert-butyl-1-[4-[3-[4-(2,4-ditert-butylphenyl)-2-iodophenoxy]propoxy]-3-iodophenyl]benzene

2,4-ditert-butyl-1-[4-[3-[4-(2,4-ditert-butylphenyl)-2-iodophenoxy]propoxy]-3-iodophenyl]benzene (PubChem CID 178068798) has the molecular formula C43H54I2O2 and a molecular weight of 856.71 g/mol. Its IUPAC name is 2,4-ditert-butyl-1-[4-[3-[4-(2,4-ditert-butylphenyl)-2-iodophenoxy]propoxy]-3-iodophenyl]benzene.

Molecular Properties

Compound Name2,4-ditert-butyl-1-[4-[3-[4-(2,4-ditert-butylphenyl)-2-iodophenoxy]propoxy]-3-iodophenyl]benzene
PubChem CID178068798
Molecular FormulaC43H54I2O2
Molecular Weight856.71 g/mol
Exact Mass856.22
IUPAC Name2,4-ditert-butyl-1-[4-[3-[4-(2,4-ditert-butylphenyl)-2-iodophenoxy]propoxy]-3-iodophenyl]benzene
SMILESCC(C)(C)c1ccc(-c2ccc(OCCCOc3ccc(-c4ccc(C(C)(C)C)cc4C(C)(C)C)cc3I)c(I)c2)c(C(C)(C)C)c1
InChIInChI=1S/C43H54I2O2/c1-40(2,3)30-16-18-32(34(26-30)42(7,8)9)28-14-20-38(36(44)24-28)46-22-13-23-47-39-21-15-29(25-37(39)45)33-19-17-31(41(4,5)6)27-35(33)43(10,11)12/h14-21,24-27H,13,22-23H2,1-12H3
InChIKeyWUXBDBSZVKUREE-UHFFFAOYSA-N
XLogP13.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.71
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-ditert-butyl-1-[2-(1-methoxyethoxy)ethoxy]benzene
CID 20728990
4-tert-butyl-1,2-bis(3-chloropropoxy)benzene
CID 13295778
1,2-bis(2,4-ditert-butylphenyl)-4-phenylbenzene
CID 141103881
[4-(2,4-ditert-butylphenyl)phenyl] dihydrogen phosphite
CID 175051245
1,1-bis(2-butoxy-5-tert-butylphenyl)propan-1-ol
CID 23135771
N-[2-(2,4-ditert-butylphenoxy)ethyl]prop-2-en-1-amine
CID 63506868
2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde
CID 22685837
2,4-ditert-butyl-1-[2-[2-(2,4-ditert-butylphenyl)phenyl]phenyl]benzene;phosphonous acid
CID 68656808
4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene
CID 43351908
2,4-ditert-butyl-1-prop-2-ynoxybenzene
CID 50886344
[2,3-bis(2,4-ditert-butylphenyl)-4-phenylphenoxy]phosphane
CID 68913843
4-[2-(2,4-ditert-butylphenoxy)ethyl]piperidine
CID 56829654

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-1-[4-[3-[4-(2,4-ditert-butylphenyl)-2-iodophenoxy]propoxy]-3-iodophenyl]benzene?
The IUPAC name of 2,4-ditert-butyl-1-[4-[3-[4-(2,4-ditert-butylphenyl)-2-iodophenoxy]propoxy]-3-iodophenyl]benzene (CID 178068798) is 2,4-ditert-butyl-1-[4-[3-[4-(2,4-ditert-butylphenyl)-2-iodophenoxy]propoxy]-3-iodophenyl]benzene.
What is the SMILES notation for 2,4-ditert-butyl-1-[4-[3-[4-(2,4-ditert-butylphenyl)-2-iodophenoxy]propoxy]-3-iodophenyl]benzene?
The canonical SMILES for 2,4-ditert-butyl-1-[4-[3-[4-(2,4-ditert-butylphenyl)-2-iodophenoxy]propoxy]-3-iodophenyl]benzene is CC(C)(C)c1ccc(-c2ccc(OCCCOc3ccc(-c4ccc(C(C)(C)C)cc4C(C)(C)C)cc3I)c(I)c2)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-1-[4-[3-[4-(2,4-ditert-butylphenyl)-2-iodophenoxy]propoxy]-3-iodophenyl]benzene?
The InChIKey is WUXBDBSZVKUREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54I2O2/c1-40(2,3)30-16-18-32(34(26-30)42(7,8)9)28-14-20-38(36(44)24-28)46-22-13-23-47-39-21-15-29(25-37(39)45)33-19-17-31(41(4,5)6)27-35(33)43(10,11)12/h14-21,24-27H,13,22-23H2,1-12H3.
What are the key properties of 2,4-ditert-butyl-1-[4-[3-[4-(2,4-ditert-butylphenyl)-2-iodophenoxy]propoxy]-3-iodophenyl]benzene?
2,4-ditert-butyl-1-[4-[3-[4-(2,4-ditert-butylphenyl)-2-iodophenoxy]propoxy]-3-iodophenyl]benzene has a molecular weight of 856.71 g/mol, XLogP of 13.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-1-[4-[3-[4-(2,4-ditert-butylphenyl)-2-iodophenoxy]propoxy]-3-iodophenyl]benzene is sourced from PubChem (CID 178068798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).