(3,5-ditert-butylphenyl)-(6-phenyl-2-pyridinyl)-(3-pyridin-2-ylphenyl)borane

C36H37BN2 — CID 140800998

IUPAC(3,5-ditert-butylphenyl)-(6-phenyl-2-pyridinyl)-(3-pyridin-2-ylphenyl)borane
SMILESCC(C)(C)c1cc(B(c2cccc(-c3ccccn3)c2)c2cccc(-c3ccccc3)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C36H37BN2/c1-35(2,3)28-23-29(36(4,5)6)25-31(24-28)37(30-17-12-16-27(22-30)32-18-10-11-21-38-32)34-20-13-19-33(39-34)26-14-8-7-9-15-26/h7-25H,1-6H3
InChIKeyOFFFJFVDJFGVLE-UHFFFAOYSA-N
MW508.52 g/mol
LogP6.92
Rot. Bonds5

About (3,5-ditert-butylphenyl)-(6-phenyl-2-pyridinyl)-(3-pyridin-2-ylphenyl)borane

(3,5-ditert-butylphenyl)-(6-phenyl-2-pyridinyl)-(3-pyridin-2-ylphenyl)borane (PubChem CID 140800998) has the molecular formula C36H37BN2 and a molecular weight of 508.52 g/mol. Its IUPAC name is (3,5-ditert-butylphenyl)-(6-phenyl-2-pyridinyl)-(3-pyridin-2-ylphenyl)borane.

Molecular Properties

Compound Name(3,5-ditert-butylphenyl)-(6-phenyl-2-pyridinyl)-(3-pyridin-2-ylphenyl)borane
PubChem CID140800998
Molecular FormulaC36H37BN2
Molecular Weight508.52 g/mol
Exact Mass508.30
IUPAC Name(3,5-ditert-butylphenyl)-(6-phenyl-2-pyridinyl)-(3-pyridin-2-ylphenyl)borane
SMILESCC(C)(C)c1cc(B(c2cccc(-c3ccccn3)c2)c2cccc(-c3ccccc3)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C36H37BN2/c1-35(2,3)28-23-29(36(4,5)6)25-31(24-28)37(30-17-12-16-27(22-30)32-18-10-11-21-38-32)34-20-13-19-33(39-34)26-14-8-7-9-15-26/h7-25H,1-6H3
InChIKeyOFFFJFVDJFGVLE-UHFFFAOYSA-N
XLogP6.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.52
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-bis[6-(3-pyridin-2-ylphenyl)-2-pyridinyl]phenyl]-6-(3-pyridin-2-ylphenyl)pyridine
CID 102128660
4-tert-butyl-2-[3-(4-tert-butyl-2-pyridinyl)phenyl]-6-phenylpyridine
CID 170196288
3,6-ditert-butyl-1-(6-phenyl-2-pyridinyl)-8-pyridin-2-yl-9H-carbazole
CID 140902252
2-phenyl-6-(2-pyridin-2-ylpropan-2-yl)pyridine
CID 58752837
[1-(4-tert-butylphenyl)-3-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]benzimidazol-2-ylidene]platinum
CID 162500071
2,6-diphenyl-4-[3-(3-pyridin-2-ylphenyl)phenyl]pyridine
CID 140587116
iridium(3+);2-phenyl-6-pyridin-2-ylpyridine
CID 159332179
2-phenyl-6-pyridin-2-ylpyridine;platinum(2+)
CID 161405876
2-[3-[4-[4-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]pyridine
CID 171461302
2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine
CID 58028936
2-[3-[(4-tert-butylphenyl)-(3-pyridin-2-ylphenyl)methyl]phenyl]pyridine
CID 165166774
2,6-bis(3,5-ditert-butylphenyl)pyridine
CID 102450802

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butylphenyl)-(6-phenyl-2-pyridinyl)-(3-pyridin-2-ylphenyl)borane?
The IUPAC name of (3,5-ditert-butylphenyl)-(6-phenyl-2-pyridinyl)-(3-pyridin-2-ylphenyl)borane (CID 140800998) is (3,5-ditert-butylphenyl)-(6-phenyl-2-pyridinyl)-(3-pyridin-2-ylphenyl)borane.
What is the SMILES notation for (3,5-ditert-butylphenyl)-(6-phenyl-2-pyridinyl)-(3-pyridin-2-ylphenyl)borane?
The canonical SMILES for (3,5-ditert-butylphenyl)-(6-phenyl-2-pyridinyl)-(3-pyridin-2-ylphenyl)borane is CC(C)(C)c1cc(B(c2cccc(-c3ccccn3)c2)c2cccc(-c3ccccc3)n2)cc(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butylphenyl)-(6-phenyl-2-pyridinyl)-(3-pyridin-2-ylphenyl)borane?
The InChIKey is OFFFJFVDJFGVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37BN2/c1-35(2,3)28-23-29(36(4,5)6)25-31(24-28)37(30-17-12-16-27(22-30)32-18-10-11-21-38-32)34-20-13-19-33(39-34)26-14-8-7-9-15-26/h7-25H,1-6H3.
What are the key properties of (3,5-ditert-butylphenyl)-(6-phenyl-2-pyridinyl)-(3-pyridin-2-ylphenyl)borane?
(3,5-ditert-butylphenyl)-(6-phenyl-2-pyridinyl)-(3-pyridin-2-ylphenyl)borane has a molecular weight of 508.52 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butylphenyl)-(6-phenyl-2-pyridinyl)-(3-pyridin-2-ylphenyl)borane is sourced from PubChem (CID 140800998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).