1,2-ditert-butyl-3-iodo-4-phenylbenzene

C20H25I — CID 122537988

IUPAC1,2-ditert-butyl-3-iodo-4-phenylbenzene
SMILESCC(C)(C)c1ccc(-c2ccccc2)c(I)c1C(C)(C)C
InChIInChI=1S/C20H25I/c1-19(2,3)16-13-12-15(14-10-8-7-9-11-14)18(21)17(16)20(4,5)6/h7-13H,1-6H3
InChIKeyVFBVSFDVGXRWRA-UHFFFAOYSA-N
MW392.32 g/mol
LogP6.55
Rot. Bonds1

About 1,2-ditert-butyl-3-iodo-4-phenylbenzene

1,2-ditert-butyl-3-iodo-4-phenylbenzene (PubChem CID 122537988) has the molecular formula C20H25I and a molecular weight of 392.32 g/mol. Its IUPAC name is 1,2-ditert-butyl-3-iodo-4-phenylbenzene.

Molecular Properties

Compound Name1,2-ditert-butyl-3-iodo-4-phenylbenzene
PubChem CID122537988
Molecular FormulaC20H25I
Molecular Weight392.32 g/mol
Exact Mass392.10
IUPAC Name1,2-ditert-butyl-3-iodo-4-phenylbenzene
SMILESCC(C)(C)c1ccc(-c2ccccc2)c(I)c1C(C)(C)C
InChIInChI=1S/C20H25I/c1-19(2,3)16-13-12-15(14-10-8-7-9-11-14)18(21)17(16)20(4,5)6/h7-13H,1-6H3
InChIKeyVFBVSFDVGXRWRA-UHFFFAOYSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.32
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,2-ditert-butyl-3-iodo-4-phenylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-ditert-butyl-3-(4-phenylphenyl)benzene
CID 19802295
2-tert-butyl-1-fluoro-3-methyl-4-phenylbenzene
CID 164927276
1-tert-butyl-2-[4-(4-phenylphenyl)phenyl]benzene
CID 141150554
1-tert-butyl-2-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene
CID 141427914
2,3,4-tritert-butyl-6-phenylaniline
CID 175575681
2-tert-butyl-1,3-dimethyl-4-phenylbenzene
CID 164927310
1-tert-butyl-2,4-diphenylbenzene;methane
CID 142588815
1,5-ditert-butyl-2-methyl-3-phenylbenzene
CID 171424873
1-tert-butyl-2-phenyl-9H-fluorene
CID 172750922
2-bromo-3-iodo-1,4-diphenylbenzene
CID 167285519
1,4-ditert-butyl-2-(2-phenylphenyl)benzene
CID 174563257
1-tert-butyl-2-methyl-3-phenylbenzene
CID 58759488

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-3-iodo-4-phenylbenzene?
The IUPAC name of 1,2-ditert-butyl-3-iodo-4-phenylbenzene (CID 122537988) is 1,2-ditert-butyl-3-iodo-4-phenylbenzene.
What is the SMILES notation for 1,2-ditert-butyl-3-iodo-4-phenylbenzene?
The canonical SMILES for 1,2-ditert-butyl-3-iodo-4-phenylbenzene is CC(C)(C)c1ccc(-c2ccccc2)c(I)c1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butyl-3-iodo-4-phenylbenzene?
The InChIKey is VFBVSFDVGXRWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25I/c1-19(2,3)16-13-12-15(14-10-8-7-9-11-14)18(21)17(16)20(4,5)6/h7-13H,1-6H3.
What are the key properties of 1,2-ditert-butyl-3-iodo-4-phenylbenzene?
1,2-ditert-butyl-3-iodo-4-phenylbenzene has a molecular weight of 392.32 g/mol, XLogP of 6.55, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-3-iodo-4-phenylbenzene is sourced from PubChem (CID 122537988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).