tris[1,1,2-tris(4-methoxyphenyl)butyl] borate

C75H81BO12 — CID 87849881

IUPACtris[1,1,2-tris(4-methoxyphenyl)butyl] borate
SMILESCCC(c1ccc(OC)cc1)C(OB(OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C(CC)c1ccc(OC)cc1)OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C(CC)c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C75H81BO12/c1-13-70(52-16-34-61(77-4)35-17-52)73(55-22-40-64(80-7)41-23-55,56-24-42-65(81-8)43-25-56)86-76(87-74(57-26-44-66(82-9)45-27-57,58-28-46-67(83-10)47-29-58)71(14-2)53-18-36-62(78-5)37-19-53)88-75(59-30-48-68(84-11)49-31-59,60-32-50-69(85-12)51-33-60)72(15-3)54-20-38-63(79-6)39-21-54/h16-51,70-72H,13-15H2,1-12H3
InChIKeyIYEJEPOCCZOJLS-UHFFFAOYSA-N
MW1185.27 g/mol
LogP16.51
Rot. Bonds30

About tris[1,1,2-tris(4-methoxyphenyl)butyl] borate

tris[1,1,2-tris(4-methoxyphenyl)butyl] borate (PubChem CID 87849881) has the molecular formula C75H81BO12 and a molecular weight of 1185.27 g/mol. Its IUPAC name is tris[1,1,2-tris(4-methoxyphenyl)butyl] borate.

Molecular Properties

Compound Nametris[1,1,2-tris(4-methoxyphenyl)butyl] borate
PubChem CID87849881
Molecular FormulaC75H81BO12
Molecular Weight1185.27 g/mol
Exact Mass1184.58
IUPAC Nametris[1,1,2-tris(4-methoxyphenyl)butyl] borate
SMILESCCC(c1ccc(OC)cc1)C(OB(OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C(CC)c1ccc(OC)cc1)OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C(CC)c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C75H81BO12/c1-13-70(52-16-34-61(77-4)35-17-52)73(55-22-40-64(80-7)41-23-55,56-24-42-65(81-8)43-25-56)86-76(87-74(57-26-44-66(82-9)45-27-57,58-28-46-67(83-10)47-29-58)71(14-2)53-18-36-62(78-5)37-19-53)88-75(59-30-48-68(84-11)49-31-59,60-32-50-69(85-12)51-33-60)72(15-3)54-20-38-63(79-6)39-21-54/h16-51,70-72H,13-15H2,1-12H3
InChIKeyIYEJEPOCCZOJLS-UHFFFAOYSA-N
XLogP16.51
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.27
LogP ≤ 516.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

dioxido-[1,1,2-tris(4-methoxyphenyl)hexoxy]borane;tetramethylazanium
CID 18696324
1-tert-butyl-4-[(1S)-1-(4-methoxyphenyl)propyl]benzene
CID 137362247
1-methoxy-4-(3-methylpentan-2-yl)benzene
CID 138976766
1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)butan-1-ol
CID 3027738
sodium;hydride;1,1,2-triphenylbutoxyboronic acid
CID 173273696
[(1R)-1-(4-methoxyphenyl)propyl]azanium
CID 2496559
1-bromo-4-[(1R,2S)-1-ethyl-2-(4-methoxyphenyl)butyl]benzene
CID 125465303
4-[(3S,4R)-4-(4-methoxyphenyl)hexan-3-yl]phenol
CID 11954178
1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene
CID 63428940
1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene
CID 125465408
1-[(1S,2R,3S)-1,2-diethyl-3-(4-methoxyphenyl)butyl]-4-methoxybenzene
CID 124824625
(1R)-1-(4-methoxyphenyl)-2-methylbutan-1-amine
CID 171200898

Frequently Asked Questions

What is the IUPAC name of tris[1,1,2-tris(4-methoxyphenyl)butyl] borate?
The IUPAC name of tris[1,1,2-tris(4-methoxyphenyl)butyl] borate (CID 87849881) is tris[1,1,2-tris(4-methoxyphenyl)butyl] borate.
What is the SMILES notation for tris[1,1,2-tris(4-methoxyphenyl)butyl] borate?
The canonical SMILES for tris[1,1,2-tris(4-methoxyphenyl)butyl] borate is CCC(c1ccc(OC)cc1)C(OB(OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C(CC)c1ccc(OC)cc1)OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C(CC)c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of tris[1,1,2-tris(4-methoxyphenyl)butyl] borate?
The InChIKey is IYEJEPOCCZOJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H81BO12/c1-13-70(52-16-34-61(77-4)35-17-52)73(55-22-40-64(80-7)41-23-55,56-24-42-65(81-8)43-25-56)86-76(87-74(57-26-44-66(82-9)45-27-57,58-28-46-67(83-10)47-29-58)71(14-2)53-18-36-62(78-5)37-19-53)88-75(59-30-48-68(84-11)49-31-59,60-32-50-69(85-12)51-33-60)72(15-3)54-20-38-63(79-6)39-21-54/h16-51,70-72H,13-15H2,1-12H3.
What are the key properties of tris[1,1,2-tris(4-methoxyphenyl)butyl] borate?
tris[1,1,2-tris(4-methoxyphenyl)butyl] borate has a molecular weight of 1185.27 g/mol, XLogP of 16.51, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris[1,1,2-tris(4-methoxyphenyl)butyl] borate is sourced from PubChem (CID 87849881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).