[4-[2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane

C36H40B2N2 — CID 102290707

IUPAC[4-[2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCCN1B(C#Cc2ccc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)cc2)N(CC)c2ccccc21
InChIInChI=1S/C36H40B2N2/c1-9-39-33-13-11-12-14-34(33)40(10-2)37(39)20-19-31-15-17-32(18-16-31)38(35-27(5)21-25(3)22-28(35)6)36-29(7)23-26(4)24-30(36)8/h11-18,21-24H,9-10H2,1-8H3
InChIKeyRTWUNPKOSHGUOJ-UHFFFAOYSA-N
MW522.35 g/mol
LogP5.80
Rot. Bonds5

About [4-[2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane

[4-[2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 102290707) has the molecular formula C36H40B2N2 and a molecular weight of 522.35 g/mol. Its IUPAC name is [4-[2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[4-[2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID102290707
Molecular FormulaC36H40B2N2
Molecular Weight522.35 g/mol
Exact Mass522.34
IUPAC Name[4-[2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCCN1B(C#Cc2ccc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)cc2)N(CC)c2ccccc21
InChIInChI=1S/C36H40B2N2/c1-9-39-33-13-11-12-14-34(33)40(10-2)37(39)20-19-31-15-17-32(18-16-31)38(35-27(5)21-25(3)22-28(35)6)36-29(7)23-26(4)24-30(36)8/h11-18,21-24H,9-10H2,1-8H3
InChIKeyRTWUNPKOSHGUOJ-UHFFFAOYSA-N
XLogP5.80
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.35
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [4-[2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane (CID 102290707) is [4-[2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [4-[2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [4-[2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane is CCN1B(C#Cc2ccc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)cc2)N(CC)c2ccccc21.
What is the InChIKey of [4-[2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is RTWUNPKOSHGUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40B2N2/c1-9-39-33-13-11-12-14-34(33)40(10-2)37(39)20-19-31-15-17-32(18-16-31)38(35-27(5)21-25(3)22-28(35)6)36-29(7)23-26(4)24-30(36)8/h11-18,21-24H,9-10H2,1-8H3.
What are the key properties of [4-[2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
[4-[2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 522.35 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 102290707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).