[3-[4-[2-[4-[[4-[[4-[2-[4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane

C112H112B2N4O2 — CID 58273370

IUPAC[3-[4-[2-[4-[[4-[[4-[2-[4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane
SMILESCc1cc(C)c(-c2ccc(C(C)(C)c3ccc(OCc4ccc(COc5ccc(C(C)(C)c6ccc(-c7c(C)cc(C)c(B(c8c(C)cc(C)c(-c9cccnc9)c8C)c8c(C)cc(C)c(-c9cccnc9)c8C)c7C)cc6)cc5)cc4)cc3)cc2)c(C)c1B(c1c(C)cc(C)c(-c2cccnc2)c1C)c1c(C)cc(C)c(-c2cccnc2)c1C
InChIInChI=1S/C112H112B2N4O2/c1-67-55-73(7)105(113(107-75(9)57-69(3)101(81(107)15)89-27-23-51-115-61-89)108-76(10)58-70(4)102(82(108)16)90-28-24-52-116-62-90)79(13)99(67)87-35-39-93(40-36-87)111(19,20)95-43-47-97(48-44-95)119-65-85-31-33-86(34-32-85)66-120-98-49-45-96(46-50-98)112(21,22)94-41-37-88(38-42-94)100-68(2)56-74(8)106(80(100)14)114(109-77(11)59-71(5)103(83(109)17)91-29-25-53-117-63-91)110-78(12)60-72(6)104(84(110)18)92-30-26-54-118-64-92/h23-64H,65-66H2,1-22H3
InChIKeyMIVSLDXZMCALQN-UHFFFAOYSA-N
MW1567.78 g/mol
LogP23.66
Rot. Bonds22

About [3-[4-[2-[4-[[4-[[4-[2-[4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane

[3-[4-[2-[4-[[4-[[4-[2-[4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane (PubChem CID 58273370) has the molecular formula C112H112B2N4O2 and a molecular weight of 1567.78 g/mol. Its IUPAC name is [3-[4-[2-[4-[[4-[[4-[2-[4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane.

Molecular Properties

Compound Name[3-[4-[2-[4-[[4-[[4-[2-[4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane
PubChem CID58273370
Molecular FormulaC112H112B2N4O2
Molecular Weight1567.78 g/mol
Exact Mass1566.90
IUPAC Name[3-[4-[2-[4-[[4-[[4-[2-[4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane
SMILESCc1cc(C)c(-c2ccc(C(C)(C)c3ccc(OCc4ccc(COc5ccc(C(C)(C)c6ccc(-c7c(C)cc(C)c(B(c8c(C)cc(C)c(-c9cccnc9)c8C)c8c(C)cc(C)c(-c9cccnc9)c8C)c7C)cc6)cc5)cc4)cc3)cc2)c(C)c1B(c1c(C)cc(C)c(-c2cccnc2)c1C)c1c(C)cc(C)c(-c2cccnc2)c1C
InChIInChI=1S/C112H112B2N4O2/c1-67-55-73(7)105(113(107-75(9)57-69(3)101(81(107)15)89-27-23-51-115-61-89)108-76(10)58-70(4)102(82(108)16)90-28-24-52-116-62-90)79(13)99(67)87-35-39-93(40-36-87)111(19,20)95-43-47-97(48-44-95)119-65-85-31-33-86(34-32-85)66-120-98-49-45-96(46-50-98)112(21,22)94-41-37-88(38-42-94)100-68(2)56-74(8)106(80(100)14)114(109-77(11)59-71(5)103(83(109)17)91-29-25-53-117-63-91)110-78(12)60-72(6)104(84(110)18)92-30-26-54-118-64-92/h23-64H,65-66H2,1-22H3
InChIKeyMIVSLDXZMCALQN-UHFFFAOYSA-N
XLogP23.66
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001567.78
LogP ≤ 523.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[4-[2-[4-[[4-[[4-[2-[4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[4-[[4-[[4-[2-[4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?
The IUPAC name of [3-[4-[2-[4-[[4-[[4-[2-[4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane (CID 58273370) is [3-[4-[2-[4-[[4-[[4-[2-[4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane.
What is the SMILES notation for [3-[4-[2-[4-[[4-[[4-[2-[4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?
The canonical SMILES for [3-[4-[2-[4-[[4-[[4-[2-[4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane is Cc1cc(C)c(-c2ccc(C(C)(C)c3ccc(OCc4ccc(COc5ccc(C(C)(C)c6ccc(-c7c(C)cc(C)c(B(c8c(C)cc(C)c(-c9cccnc9)c8C)c8c(C)cc(C)c(-c9cccnc9)c8C)c7C)cc6)cc5)cc4)cc3)cc2)c(C)c1B(c1c(C)cc(C)c(-c2cccnc2)c1C)c1c(C)cc(C)c(-c2cccnc2)c1C.
What is the InChIKey of [3-[4-[2-[4-[[4-[[4-[2-[4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?
The InChIKey is MIVSLDXZMCALQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H112B2N4O2/c1-67-55-73(7)105(113(107-75(9)57-69(3)101(81(107)15)89-27-23-51-115-61-89)108-76(10)58-70(4)102(82(108)16)90-28-24-52-116-62-90)79(13)99(67)87-35-39-93(40-36-87)111(19,20)95-43-47-97(48-44-95)119-65-85-31-33-86(34-32-85)66-120-98-49-45-96(46-50-98)112(21,22)94-41-37-88(38-42-94)100-68(2)56-74(8)106(80(100)14)114(109-77(11)59-71(5)103(83(109)17)91-29-25-53-117-63-91)110-78(12)60-72(6)104(84(110)18)92-30-26-54-118-64-92/h23-64H,65-66H2,1-22H3.
What are the key properties of [3-[4-[2-[4-[[4-[[4-[2-[4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?
[3-[4-[2-[4-[[4-[[4-[2-[4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane has a molecular weight of 1567.78 g/mol, XLogP of 23.66, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[4-[[4-[[4-[2-[4-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane is sourced from PubChem (CID 58273370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).