2-tert-butyl-1-(2-tert-butyl-4-isocyanophenoxy)-4-isocyanobenzene

C22H24N2O — CID 57200258

IUPAC2-tert-butyl-1-(2-tert-butyl-4-isocyanophenoxy)-4-isocyanobenzene
SMILES[C-]#[N+]c1ccc(Oc2ccc([N+]#[C-])cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C22H24N2O/c1-21(2,3)17-13-15(23-7)9-11-19(17)25-20-12-10-16(24-8)14-18(20)22(4,5)6/h9-14H,1-6H3
InChIKeyFZQCZHRFNBZETN-UHFFFAOYSA-N
MW332.45 g/mol
LogP7.18
Rot. Bonds2

About 2-tert-butyl-1-(2-tert-butyl-4-isocyanophenoxy)-4-isocyanobenzene

2-tert-butyl-1-(2-tert-butyl-4-isocyanophenoxy)-4-isocyanobenzene (PubChem CID 57200258) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-tert-butyl-1-(2-tert-butyl-4-isocyanophenoxy)-4-isocyanobenzene.

Molecular Properties

Compound Name2-tert-butyl-1-(2-tert-butyl-4-isocyanophenoxy)-4-isocyanobenzene
PubChem CID57200258
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name2-tert-butyl-1-(2-tert-butyl-4-isocyanophenoxy)-4-isocyanobenzene
SMILES[C-]#[N+]c1ccc(Oc2ccc([N+]#[C-])cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C22H24N2O/c1-21(2,3)17-13-15(23-7)9-11-19(17)25-20-12-10-16(24-8)14-18(20)22(4,5)6/h9-14H,1-6H3
InChIKeyFZQCZHRFNBZETN-UHFFFAOYSA-N
XLogP7.18
TPSA17.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-4-isocyano-1-methylbenzene
CID 159628061
1,3-ditert-butyl-5-isocyanoazulene
CID 86052658
(5R)-3-[4-(2-tert-butyl-4-isocyanophenoxy)-6-fluoropyrimidin-2-yl]-5-ethylimidazolidine-2,4-dione
CID 164732714
tert-butyl 4-(2-tert-butyl-4-isocyanophenyl)piperazine-1-carboxylate
CID 87152988
3-tert-butyl-4-[[4-tert-butyl-6-(2-tert-butyl-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]oxy]phenol
CID 158686361
2,4-ditert-butyl-1-(2,4-ditert-butylphenoxy)benzene;dibutyltin
CID 160778767
1-fluoro-4-isocyano-2-methoxybenzene
CID 123183250
4-isocyano-2-(trifluoromethyl)phenol
CID 59260139
5-tert-butyl-2-isocyano-9,9-dimethylfluorene
CID 164818788
1-tert-butyl-5-isocyanobenzimidazole
CID 140846005
2-tert-butyl-1-isocyano-4-methoxybenzene
CID 168769400
2-(2,4-ditert-butylphenoxy)-5-fluoro-1,3-dimethylbenzene
CID 164953864

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(2-tert-butyl-4-isocyanophenoxy)-4-isocyanobenzene?
The IUPAC name of 2-tert-butyl-1-(2-tert-butyl-4-isocyanophenoxy)-4-isocyanobenzene (CID 57200258) is 2-tert-butyl-1-(2-tert-butyl-4-isocyanophenoxy)-4-isocyanobenzene.
What is the SMILES notation for 2-tert-butyl-1-(2-tert-butyl-4-isocyanophenoxy)-4-isocyanobenzene?
The canonical SMILES for 2-tert-butyl-1-(2-tert-butyl-4-isocyanophenoxy)-4-isocyanobenzene is [C-]#[N+]c1ccc(Oc2ccc([N+]#[C-])cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-1-(2-tert-butyl-4-isocyanophenoxy)-4-isocyanobenzene?
The InChIKey is FZQCZHRFNBZETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O/c1-21(2,3)17-13-15(23-7)9-11-19(17)25-20-12-10-16(24-8)14-18(20)22(4,5)6/h9-14H,1-6H3.
What are the key properties of 2-tert-butyl-1-(2-tert-butyl-4-isocyanophenoxy)-4-isocyanobenzene?
2-tert-butyl-1-(2-tert-butyl-4-isocyanophenoxy)-4-isocyanobenzene has a molecular weight of 332.45 g/mol, XLogP of 7.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(2-tert-butyl-4-isocyanophenoxy)-4-isocyanobenzene is sourced from PubChem (CID 57200258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).