(2,4-ditert-butylphenoxy)-methyl-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]borane

C26H35BO — CID 145169498

IUPAC(2,4-ditert-butylphenoxy)-methyl-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]borane
SMILESC=C(/C=C\C)c1ccc(B(C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1
InChIInChI=1S/C26H35BO/c1-10-11-19(2)20-12-15-22(16-13-20)27(9)28-24-17-14-21(25(3,4)5)18-23(24)26(6,7)8/h10-18H,2H2,1,3-9H3/b11-10-
InChIKeyRKCRUJARJOOKIW-KHPPLWFESA-N
MW374.38 g/mol
LogP6.78
Rot. Bonds5

About (2,4-ditert-butylphenoxy)-methyl-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]borane

(2,4-ditert-butylphenoxy)-methyl-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]borane (PubChem CID 145169498) has the molecular formula C26H35BO and a molecular weight of 374.38 g/mol. Its IUPAC name is (2,4-ditert-butylphenoxy)-methyl-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]borane.

Molecular Properties

Compound Name(2,4-ditert-butylphenoxy)-methyl-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]borane
PubChem CID145169498
Molecular FormulaC26H35BO
Molecular Weight374.38 g/mol
Exact Mass374.28
IUPAC Name(2,4-ditert-butylphenoxy)-methyl-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]borane
SMILESC=C(/C=C\C)c1ccc(B(C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1
InChIInChI=1S/C26H35BO/c1-10-11-19(2)20-12-15-22(16-13-20)27(9)28-24-17-14-21(25(3,4)5)18-23(24)26(6,7)8/h10-18H,2H2,1,3-9H3/b11-10-
InChIKeyRKCRUJARJOOKIW-KHPPLWFESA-N
XLogP6.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.38
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(2,4-ditert-butylphenoxy)-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phosphane
CID 167052856
(2,4-ditert-butylphenoxy)-dimethylphosphane
CID 19091733
(2,4-ditert-butylphenoxy)-methylphosphane
CID 23594675
(2,4-ditert-butylphenyl) dihydrogen phosphite
CID 159985357
2,4-ditert-butyl-1-(trifluoromethoxy)benzene
CID 164683677
ethane;[(3Z)-penta-1,3-dien-2-yl]benzene
CID 142853648
(2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate
CID 15501021
N-[2-(2,4-ditert-butylphenoxy)ethyl]prop-2-en-1-amine
CID 63506868
4-[(3Z)-penta-1,3-dien-2-yl]pyridine
CID 118479579
(2,4-ditert-butylphenoxy)methyl hydrogen carbonate
CID 145055436
tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane
CID 175673047
ditert-butyl-(2,4-ditert-butylphenoxy)phosphane
CID 137456665

Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butylphenoxy)-methyl-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]borane?
The IUPAC name of (2,4-ditert-butylphenoxy)-methyl-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]borane (CID 145169498) is (2,4-ditert-butylphenoxy)-methyl-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]borane.
What is the SMILES notation for (2,4-ditert-butylphenoxy)-methyl-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]borane?
The canonical SMILES for (2,4-ditert-butylphenoxy)-methyl-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]borane is C=C(/C=C\C)c1ccc(B(C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1.
What is the InChIKey of (2,4-ditert-butylphenoxy)-methyl-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]borane?
The InChIKey is RKCRUJARJOOKIW-KHPPLWFESA-N. The full InChI is InChI=1S/C26H35BO/c1-10-11-19(2)20-12-15-22(16-13-20)27(9)28-24-17-14-21(25(3,4)5)18-23(24)26(6,7)8/h10-18H,2H2,1,3-9H3/b11-10-.
What are the key properties of (2,4-ditert-butylphenoxy)-methyl-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]borane?
(2,4-ditert-butylphenoxy)-methyl-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]borane has a molecular weight of 374.38 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butylphenoxy)-methyl-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]borane is sourced from PubChem (CID 145169498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).