2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)-N-(2-iodophenyl)aniline

C34H46IN — CID 176782776

IUPAC2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)-N-(2-iodophenyl)aniline
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2Nc2ccccc2I)cc(C(C)(C)C)c1
InChIInChI=1S/C34H46IN/c1-31(2,3)23-17-22(18-24(19-23)32(4,5)6)26-20-25(33(7,8)9)21-27(34(10,11)12)30(26)36-29-16-14-13-15-28(29)35/h13-21,36H,1-12H3
InChIKeyMOYRYZVDGBTYHL-UHFFFAOYSA-N
MW595.65 g/mol
LogP10.89
Rot. Bonds3

About 2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)-N-(2-iodophenyl)aniline

2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)-N-(2-iodophenyl)aniline (PubChem CID 176782776) has the molecular formula C34H46IN and a molecular weight of 595.65 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)-N-(2-iodophenyl)aniline.

Molecular Properties

Compound Name2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)-N-(2-iodophenyl)aniline
PubChem CID176782776
Molecular FormulaC34H46IN
Molecular Weight595.65 g/mol
Exact Mass595.27
IUPAC Name2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)-N-(2-iodophenyl)aniline
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2Nc2ccccc2I)cc(C(C)(C)C)c1
InChIInChI=1S/C34H46IN/c1-31(2,3)23-17-22(18-24(19-23)32(4,5)6)26-20-25(33(7,8)9)21-27(34(10,11)12)30(26)36-29-16-14-13-15-28(29)35/h13-21,36H,1-12H3
InChIKeyMOYRYZVDGBTYHL-UHFFFAOYSA-N
XLogP10.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.65
LogP ≤ 510.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,2-diamine
CID 168780658
4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline
CID 164786582
1-tert-butyl-2-iodobenzene
CID 637957
1,5-ditert-butyl-2-methyl-3-phenylbenzene
CID 171424873
4-tert-butyl-N-[3-tert-butyl-5-(3-tert-butylphenyl)phenyl]-2,6-diphenylaniline
CID 175535490
2,4,6-tritert-butyl-N-[methyl-(2,4,6-tritert-butylanilino)gallanyl]aniline
CID 16690033
2,4-ditert-butyl-6-phenylphenol;titanium
CID 175919247
N-[4-tert-butyl-2,6-bis(2,5-ditert-butylphenyl)phenyl]-2-chloropyridin-3-amine
CID 176782674
2-N-[2-(2-tert-butylphenyl)-4-(1,3-dideuterio-2-methylpropan-2-yl)-6-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]benzene-1,2-diamine
CID 177082894
1-N-(2-iodophenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 63402341
1,3-ditert-butyl-9H-fluorene
CID 175163483
1,4-ditert-butyl-2,5-bis(2-tert-butylphenyl)-3,6-bis(3,5-ditert-butylphenyl)benzene
CID 176589329

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)-N-(2-iodophenyl)aniline?
The IUPAC name of 2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)-N-(2-iodophenyl)aniline (CID 176782776) is 2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)-N-(2-iodophenyl)aniline.
What is the SMILES notation for 2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)-N-(2-iodophenyl)aniline?
The canonical SMILES for 2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)-N-(2-iodophenyl)aniline is CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2Nc2ccccc2I)cc(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)-N-(2-iodophenyl)aniline?
The InChIKey is MOYRYZVDGBTYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46IN/c1-31(2,3)23-17-22(18-24(19-23)32(4,5)6)26-20-25(33(7,8)9)21-27(34(10,11)12)30(26)36-29-16-14-13-15-28(29)35/h13-21,36H,1-12H3.
What are the key properties of 2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)-N-(2-iodophenyl)aniline?
2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)-N-(2-iodophenyl)aniline has a molecular weight of 595.65 g/mol, XLogP of 10.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-(3,5-ditert-butylphenyl)-N-(2-iodophenyl)aniline is sourced from PubChem (CID 176782776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).