(2-phenylphenyl) bis(2,4,6-trimethylphenyl) borate;tetramethylazanium

C34H43BNO3+ — CID 18795391

IUPAC(2-phenylphenyl) bis(2,4,6-trimethylphenyl) borate;tetramethylazanium
SMILESC[N+](C)(C)C.Cc1cc(C)c(OB(Oc2ccccc2-c2ccccc2)Oc2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C30H31BO3.C4H12N/c1-20-16-22(3)29(23(4)17-20)33-31(34-30-24(5)18-21(2)19-25(30)6)32-28-15-11-10-14-27(28)26-12-8-7-9-13-26;1-5(2,3)4/h7-19H,1-6H3;1-4H3/q;+1
InChIKeyXPGIAYLMCJIIBL-UHFFFAOYSA-N
MW524.53 g/mol
LogP8.05
Rot. Bonds7

About (2-phenylphenyl) bis(2,4,6-trimethylphenyl) borate;tetramethylazanium

(2-phenylphenyl) bis(2,4,6-trimethylphenyl) borate;tetramethylazanium (PubChem CID 18795391) has the molecular formula C34H43BNO3+ and a molecular weight of 524.53 g/mol. Its IUPAC name is (2-phenylphenyl) bis(2,4,6-trimethylphenyl) borate;tetramethylazanium.

Molecular Properties

Compound Name(2-phenylphenyl) bis(2,4,6-trimethylphenyl) borate;tetramethylazanium
PubChem CID18795391
Molecular FormulaC34H43BNO3+
Molecular Weight524.53 g/mol
Exact Mass524.33
IUPAC Name(2-phenylphenyl) bis(2,4,6-trimethylphenyl) borate;tetramethylazanium
SMILESC[N+](C)(C)C.Cc1cc(C)c(OB(Oc2ccccc2-c2ccccc2)Oc2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C30H31BO3.C4H12N/c1-20-16-22(3)29(23(4)17-20)33-31(34-30-24(5)18-21(2)19-25(30)6)32-28-15-11-10-14-27(28)26-12-8-7-9-13-26;1-5(2,3)4/h7-19H,1-6H3;1-4H3/q;+1
InChIKeyXPGIAYLMCJIIBL-UHFFFAOYSA-N
XLogP8.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl) bis(2,4,6-trimethylphenyl) borate;tetramethylazanium?
The IUPAC name of (2-phenylphenyl) bis(2,4,6-trimethylphenyl) borate;tetramethylazanium (CID 18795391) is (2-phenylphenyl) bis(2,4,6-trimethylphenyl) borate;tetramethylazanium.
What is the SMILES notation for (2-phenylphenyl) bis(2,4,6-trimethylphenyl) borate;tetramethylazanium?
The canonical SMILES for (2-phenylphenyl) bis(2,4,6-trimethylphenyl) borate;tetramethylazanium is C[N+](C)(C)C.Cc1cc(C)c(OB(Oc2ccccc2-c2ccccc2)Oc2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of (2-phenylphenyl) bis(2,4,6-trimethylphenyl) borate;tetramethylazanium?
The InChIKey is XPGIAYLMCJIIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BO3.C4H12N/c1-20-16-22(3)29(23(4)17-20)33-31(34-30-24(5)18-21(2)19-25(30)6)32-28-15-11-10-14-27(28)26-12-8-7-9-13-26;1-5(2,3)4/h7-19H,1-6H3;1-4H3/q;+1.
What are the key properties of (2-phenylphenyl) bis(2,4,6-trimethylphenyl) borate;tetramethylazanium?
(2-phenylphenyl) bis(2,4,6-trimethylphenyl) borate;tetramethylazanium has a molecular weight of 524.53 g/mol, XLogP of 8.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl) bis(2,4,6-trimethylphenyl) borate;tetramethylazanium is sourced from PubChem (CID 18795391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).