[4-[1-bis(2,4,6-trimethylphenyl)boranyl-4-pyridinylidene]-1-pyridinyl]-bis(2,4,6-trimethylphenyl)borane

C46H52B2N2 — CID 101364648

IUPAC[4-[1-bis(2,4,6-trimethylphenyl)boranyl-4-pyridinylidene]-1-pyridinyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)N2C=CC(=C3C=CN(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)C=C3)C=C2)c(C)c1
InChIInChI=1S/C46H52B2N2/c1-29-21-33(5)43(34(6)22-29)47(44-35(7)23-30(2)24-36(44)8)49-17-13-41(14-18-49)42-15-19-50(20-16-42)48(45-37(9)25-31(3)26-38(45)10)46-39(11)27-32(4)28-40(46)12/h13-28H,1-12H3
InChIKeyDXWGDZHUFNIZLN-UHFFFAOYSA-N
MW654.56 g/mol
LogP8.28
Rot. Bonds6

About [4-[1-bis(2,4,6-trimethylphenyl)boranyl-4-pyridinylidene]-1-pyridinyl]-bis(2,4,6-trimethylphenyl)borane

[4-[1-bis(2,4,6-trimethylphenyl)boranyl-4-pyridinylidene]-1-pyridinyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 101364648) has the molecular formula C46H52B2N2 and a molecular weight of 654.56 g/mol. Its IUPAC name is [4-[1-bis(2,4,6-trimethylphenyl)boranyl-4-pyridinylidene]-1-pyridinyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[4-[1-bis(2,4,6-trimethylphenyl)boranyl-4-pyridinylidene]-1-pyridinyl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID101364648
Molecular FormulaC46H52B2N2
Molecular Weight654.56 g/mol
Exact Mass654.43
IUPAC Name[4-[1-bis(2,4,6-trimethylphenyl)boranyl-4-pyridinylidene]-1-pyridinyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)N2C=CC(=C3C=CN(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)C=C3)C=C2)c(C)c1
InChIInChI=1S/C46H52B2N2/c1-29-21-33(5)43(34(6)22-29)47(44-35(7)23-30(2)24-36(44)8)49-17-13-41(14-18-49)42-15-19-50(20-16-42)48(45-37(9)25-31(3)26-38(45)10)46-39(11)27-32(4)28-40(46)12/h13-28H,1-12H3
InChIKeyDXWGDZHUFNIZLN-UHFFFAOYSA-N
XLogP8.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.56
LogP ≤ 58.28
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

N-[methylamino-(2,4,6-trimethylphenyl)boranyl]methanamine
CID 174046640
bis(2,4,6-trimethylphenyl)boranylhydrazine
CID 101113237
ethane;1,3,5-trimethylbenzene
CID 91530079
samarium(3+);tris(2,4,6-trimethylphenolate)
CID 101332383
[10-bis[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]boranylanthracen-9-yl]-bis[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]borane
CID 102241957
thiophen-2-yl-bis(2,4,6-trimethylphenyl)borane
CID 70189705
CID 136818822
CID 136818822
2-bromo-1-fluoro-3,5-dimethylbenzene;ethane
CID 142302945
lithium pent-1-ynyl-bis(2,4,6-trimethylphenyl)borane
CID 10087458
1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;trichloroindigane
CID 5256746
[(E)-2-[4-[(E)-2-bis(2,4,6-trimethylphenyl)boranylethenyl]phenyl]ethenyl]-bis(2,4,6-trimethylphenyl)borane
CID 101364649
[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]methanedithiol
CID 139169547

Frequently Asked Questions

What is the IUPAC name of [4-[1-bis(2,4,6-trimethylphenyl)boranyl-4-pyridinylidene]-1-pyridinyl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [4-[1-bis(2,4,6-trimethylphenyl)boranyl-4-pyridinylidene]-1-pyridinyl]-bis(2,4,6-trimethylphenyl)borane (CID 101364648) is [4-[1-bis(2,4,6-trimethylphenyl)boranyl-4-pyridinylidene]-1-pyridinyl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [4-[1-bis(2,4,6-trimethylphenyl)boranyl-4-pyridinylidene]-1-pyridinyl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [4-[1-bis(2,4,6-trimethylphenyl)boranyl-4-pyridinylidene]-1-pyridinyl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2c(C)cc(C)cc2C)N2C=CC(=C3C=CN(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)C=C3)C=C2)c(C)c1.
What is the InChIKey of [4-[1-bis(2,4,6-trimethylphenyl)boranyl-4-pyridinylidene]-1-pyridinyl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is DXWGDZHUFNIZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52B2N2/c1-29-21-33(5)43(34(6)22-29)47(44-35(7)23-30(2)24-36(44)8)49-17-13-41(14-18-49)42-15-19-50(20-16-42)48(45-37(9)25-31(3)26-38(45)10)46-39(11)27-32(4)28-40(46)12/h13-28H,1-12H3.
What are the key properties of [4-[1-bis(2,4,6-trimethylphenyl)boranyl-4-pyridinylidene]-1-pyridinyl]-bis(2,4,6-trimethylphenyl)borane?
[4-[1-bis(2,4,6-trimethylphenyl)boranyl-4-pyridinylidene]-1-pyridinyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 654.56 g/mol, XLogP of 8.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-bis(2,4,6-trimethylphenyl)boranyl-4-pyridinylidene]-1-pyridinyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 101364648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).