(6-phenyl-3-pyridinyl)-bis(2,4,6-trimethylphenyl)borane

C29H30BN — CID 58958935

IUPAC(6-phenyl-3-pyridinyl)-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc(-c3ccccc3)nc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C29H30BN/c1-19-14-21(3)28(22(4)15-19)30(29-23(5)16-20(2)17-24(29)6)26-12-13-27(31-18-26)25-10-8-7-9-11-25/h7-18H,1-6H3
InChIKeyPCLZYSWJJOXLQC-UHFFFAOYSA-N
MW403.38 g/mol
LogP5.12
Rot. Bonds4

About (6-phenyl-3-pyridinyl)-bis(2,4,6-trimethylphenyl)borane

(6-phenyl-3-pyridinyl)-bis(2,4,6-trimethylphenyl)borane (PubChem CID 58958935) has the molecular formula C29H30BN and a molecular weight of 403.38 g/mol. Its IUPAC name is (6-phenyl-3-pyridinyl)-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name(6-phenyl-3-pyridinyl)-bis(2,4,6-trimethylphenyl)borane
PubChem CID58958935
Molecular FormulaC29H30BN
Molecular Weight403.38 g/mol
Exact Mass403.25
IUPAC Name(6-phenyl-3-pyridinyl)-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc(-c3ccccc3)nc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C29H30BN/c1-19-14-21(3)28(22(4)15-19)30(29-23(5)16-20(2)17-24(29)6)26-12-13-27(31-18-26)25-10-8-7-9-11-25/h7-18H,1-6H3
InChIKeyPCLZYSWJJOXLQC-UHFFFAOYSA-N
XLogP5.12
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.38
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-phenyl-3-pyridinyl)-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of (6-phenyl-3-pyridinyl)-bis(2,4,6-trimethylphenyl)borane (CID 58958935) is (6-phenyl-3-pyridinyl)-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for (6-phenyl-3-pyridinyl)-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for (6-phenyl-3-pyridinyl)-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2ccc(-c3ccccc3)nc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of (6-phenyl-3-pyridinyl)-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is PCLZYSWJJOXLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BN/c1-19-14-21(3)28(22(4)15-19)30(29-23(5)16-20(2)17-24(29)6)26-12-13-27(31-18-26)25-10-8-7-9-11-25/h7-18H,1-6H3.
What are the key properties of (6-phenyl-3-pyridinyl)-bis(2,4,6-trimethylphenyl)borane?
(6-phenyl-3-pyridinyl)-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 403.38 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenyl-3-pyridinyl)-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 58958935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).