tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]boranuide

C40H52BO4- — CID 140853647

IUPACtetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]boranuide
SMILESCC(C)(C)Oc1ccc([B-](c2ccc(OC(C)(C)C)cc2)(c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C40H52BO4/c1-37(2,3)42-33-21-13-29(14-22-33)41(30-15-23-34(24-16-30)43-38(4,5)6,31-17-25-35(26-18-31)44-39(7,8)9)32-19-27-36(28-20-32)45-40(10,11)12/h13-28H,1-12H3/q-1
InChIKeyXBTDSNZIDSDOOW-UHFFFAOYSA-N
MW607.66 g/mol
LogP7.77
Rot. Bonds8

About tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]boranuide

tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]boranuide (PubChem CID 140853647) has the molecular formula C40H52BO4- and a molecular weight of 607.66 g/mol. Its IUPAC name is tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]boranuide.

Molecular Properties

Compound Nametetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]boranuide
PubChem CID140853647
Molecular FormulaC40H52BO4-
Molecular Weight607.66 g/mol
Exact Mass607.40
IUPAC Nametetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]boranuide
SMILESCC(C)(C)Oc1ccc([B-](c2ccc(OC(C)(C)C)cc2)(c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C40H52BO4/c1-37(2,3)42-33-21-13-29(14-22-33)41(30-15-23-34(24-16-30)43-38(4,5)6,31-17-25-35(26-18-31)44-39(7,8)9)32-19-27-36(28-20-32)45-40(10,11)12/h13-28H,1-12H3/q-1
InChIKeyXBTDSNZIDSDOOW-UHFFFAOYSA-N
XLogP7.77
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.66
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylpropan-2-yl)oxy]phenol
CID 2773621
1-[(2-methylpropan-2-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzene
CID 126746102
bis(4-[(2-methylpropan-2-yl)oxy]phenol);zirconium
CID 158294548
1-(2-methylbutan-2-yloxy)-4-[(2-methylpropan-2-yl)oxy]benzene
CID 167138182
bis[4-[(2-methylpropan-2-yl)oxy]phenyl]phosphane;hydrochloride
CID 67297823
1,1,2,2-tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diol
CID 58750857
tetrakis(4-tert-butylphenyl)boranuide
CID 4260042
ethane;1-ethyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 157281363
1-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]benzene
CID 535218
1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 153455633
1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 577531
1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 158836973

Frequently Asked Questions

What is the IUPAC name of tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]boranuide?
The IUPAC name of tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]boranuide (CID 140853647) is tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]boranuide.
What is the SMILES notation for tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]boranuide?
The canonical SMILES for tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]boranuide is CC(C)(C)Oc1ccc([B-](c2ccc(OC(C)(C)C)cc2)(c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1.
What is the InChIKey of tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]boranuide?
The InChIKey is XBTDSNZIDSDOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52BO4/c1-37(2,3)42-33-21-13-29(14-22-33)41(30-15-23-34(24-16-30)43-38(4,5)6,31-17-25-35(26-18-31)44-39(7,8)9)32-19-27-36(28-20-32)45-40(10,11)12/h13-28H,1-12H3/q-1.
What are the key properties of tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]boranuide?
tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]boranuide has a molecular weight of 607.66 g/mol, XLogP of 7.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis[4-[(2-methylpropan-2-yl)oxy]phenyl]boranuide is sourced from PubChem (CID 140853647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).