dioxido-[1,1,2-tris(4-methoxyphenyl)hexoxy]borane;tetramethylazanium

C31H43BNO6- — CID 18696324

IUPACdioxido-[1,1,2-tris(4-methoxyphenyl)hexoxy]borane;tetramethylazanium
SMILESCCCCC(c1ccc(OC)cc1)C(OB([O-])[O-])(c1ccc(OC)cc1)c1ccc(OC)cc1.C[N+](C)(C)C
InChIInChI=1S/C27H31BO6.C4H12N/c1-5-6-7-26(20-8-14-23(31-2)15-9-20)27(34-28(29)30,21-10-16-24(32-3)17-11-21)22-12-18-25(33-4)19-13-22;1-5(2,3)4/h8-19,26H,5-7H2,1-4H3;1-4H3/q-2;+1
InChIKeySQTMIVPNCKYKRO-UHFFFAOYSA-N
MW536.50 g/mol
LogP3.97
Rot. Bonds12

About dioxido-[1,1,2-tris(4-methoxyphenyl)hexoxy]borane;tetramethylazanium

dioxido-[1,1,2-tris(4-methoxyphenyl)hexoxy]borane;tetramethylazanium (PubChem CID 18696324) has the molecular formula C31H43BNO6- and a molecular weight of 536.50 g/mol. Its IUPAC name is dioxido-[1,1,2-tris(4-methoxyphenyl)hexoxy]borane;tetramethylazanium.

Molecular Properties

Compound Namedioxido-[1,1,2-tris(4-methoxyphenyl)hexoxy]borane;tetramethylazanium
PubChem CID18696324
Molecular FormulaC31H43BNO6-
Molecular Weight536.50 g/mol
Exact Mass536.32
IUPAC Namedioxido-[1,1,2-tris(4-methoxyphenyl)hexoxy]borane;tetramethylazanium
SMILESCCCCC(c1ccc(OC)cc1)C(OB([O-])[O-])(c1ccc(OC)cc1)c1ccc(OC)cc1.C[N+](C)(C)C
InChIInChI=1S/C27H31BO6.C4H12N/c1-5-6-7-26(20-8-14-23(31-2)15-9-20)27(34-28(29)30,21-10-16-24(32-3)17-11-21)22-12-18-25(33-4)19-13-22;1-5(2,3)4/h8-19,26H,5-7H2,1-4H3;1-4H3/q-2;+1
InChIKeySQTMIVPNCKYKRO-UHFFFAOYSA-N
XLogP3.97
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.50
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

hydroxy-[1,1,2-tris(4-fluorophenyl)hexoxy]borinate;tetramethylazanium
CID 173097118
tris[1,1,2-tris(4-methoxyphenyl)butyl] borate
CID 87849881
1-methoxy-4-nonan-5-ylbenzene
CID 14937032
1-[(2R)-hexan-2-yl]-4-methoxybenzene
CID 134898534
1-(4-methoxyphenyl)pentan-1-ol
CID 10176510
dioxido(1,1,2-triphenylbutoxy)borane;bis(tetraethylazanium)
CID 67933329
1-methoxy-4-(2-methylheptan-3-yl)benzene
CID 54213021
bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)nonyl]borane;tetramethylazanium
CID 67597402
2-(4-methoxyphenyl)hexanoate
CID 19815864
(1S)-1-(4-methoxyphenyl)hexan-1-ol
CID 102325483
1-methoxy-4-[1-(4-methoxyphenyl)octyl]benzene
CID 10520209
1-methoxy-4-[1-(4-methoxyphenyl)henicosyl]benzene
CID 168813672

Frequently Asked Questions

What is the IUPAC name of dioxido-[1,1,2-tris(4-methoxyphenyl)hexoxy]borane;tetramethylazanium?
The IUPAC name of dioxido-[1,1,2-tris(4-methoxyphenyl)hexoxy]borane;tetramethylazanium (CID 18696324) is dioxido-[1,1,2-tris(4-methoxyphenyl)hexoxy]borane;tetramethylazanium.
What is the SMILES notation for dioxido-[1,1,2-tris(4-methoxyphenyl)hexoxy]borane;tetramethylazanium?
The canonical SMILES for dioxido-[1,1,2-tris(4-methoxyphenyl)hexoxy]borane;tetramethylazanium is CCCCC(c1ccc(OC)cc1)C(OB([O-])[O-])(c1ccc(OC)cc1)c1ccc(OC)cc1.C[N+](C)(C)C.
What is the InChIKey of dioxido-[1,1,2-tris(4-methoxyphenyl)hexoxy]borane;tetramethylazanium?
The InChIKey is SQTMIVPNCKYKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BO6.C4H12N/c1-5-6-7-26(20-8-14-23(31-2)15-9-20)27(34-28(29)30,21-10-16-24(32-3)17-11-21)22-12-18-25(33-4)19-13-22;1-5(2,3)4/h8-19,26H,5-7H2,1-4H3;1-4H3/q-2;+1.
What are the key properties of dioxido-[1,1,2-tris(4-methoxyphenyl)hexoxy]borane;tetramethylazanium?
dioxido-[1,1,2-tris(4-methoxyphenyl)hexoxy]borane;tetramethylazanium has a molecular weight of 536.50 g/mol, XLogP of 3.97, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioxido-[1,1,2-tris(4-methoxyphenyl)hexoxy]borane;tetramethylazanium is sourced from PubChem (CID 18696324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).