4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]benzaldehyde

C44H43BN2O — CID 58409334

IUPAC4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]benzaldehyde
SMILESCc1cc(C)c(-c2ccc(C=O)cc2)c(C)c1B(c1c(C)cc(C)c(-c2cccnc2)c1C)c1c(C)cc(C)c(-c2cccnc2)c1C
InChIInChI=1S/C44H43BN2O/c1-26-20-29(4)42(32(7)39(26)36-16-14-35(25-48)15-17-36)45(43-30(5)21-27(2)40(33(43)8)37-12-10-18-46-23-37)44-31(6)22-28(3)41(34(44)9)38-13-11-19-47-24-38/h10-25H,1-9H3
InChIKeyHZHVYQLUPUBHLX-UHFFFAOYSA-N
MW626.65 g/mol
LogP8.58
Rot. Bonds7

About 4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]benzaldehyde

4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]benzaldehyde (PubChem CID 58409334) has the molecular formula C44H43BN2O and a molecular weight of 626.65 g/mol. Its IUPAC name is 4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]benzaldehyde.

Molecular Properties

Compound Name4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]benzaldehyde
PubChem CID58409334
Molecular FormulaC44H43BN2O
Molecular Weight626.65 g/mol
Exact Mass626.35
IUPAC Name4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]benzaldehyde
SMILESCc1cc(C)c(-c2ccc(C=O)cc2)c(C)c1B(c1c(C)cc(C)c(-c2cccnc2)c1C)c1c(C)cc(C)c(-c2cccnc2)c1C
InChIInChI=1S/C44H43BN2O/c1-26-20-29(4)42(32(7)39(26)36-16-14-35(25-48)15-17-36)45(43-30(5)21-27(2)40(33(43)8)37-12-10-18-46-23-37)44-31(6)22-28(3)41(34(44)9)38-13-11-19-47-24-38/h10-25H,1-9H3
InChIKeyHZHVYQLUPUBHLX-UHFFFAOYSA-N
XLogP8.58
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.65
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]benzaldehyde?
The IUPAC name of 4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]benzaldehyde (CID 58409334) is 4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]benzaldehyde.
What is the SMILES notation for 4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]benzaldehyde?
The canonical SMILES for 4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]benzaldehyde is Cc1cc(C)c(-c2ccc(C=O)cc2)c(C)c1B(c1c(C)cc(C)c(-c2cccnc2)c1C)c1c(C)cc(C)c(-c2cccnc2)c1C.
What is the InChIKey of 4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]benzaldehyde?
The InChIKey is HZHVYQLUPUBHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43BN2O/c1-26-20-29(4)42(32(7)39(26)36-16-14-35(25-48)15-17-36)45(43-30(5)21-27(2)40(33(43)8)37-12-10-18-46-23-37)44-31(6)22-28(3)41(34(44)9)38-13-11-19-47-24-38/h10-25H,1-9H3.
What are the key properties of 4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]benzaldehyde?
4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]benzaldehyde has a molecular weight of 626.65 g/mol, XLogP of 8.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]benzaldehyde is sourced from PubChem (CID 58409334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).