[3-[3-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]boranyl-2,4-dimethylphenyl]-2,6-dimethylphenyl]-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]borane

C96H84B2 — CID 59622751

IUPAC[3-[3-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]boranyl-2,4-dimethylphenyl]-2,6-dimethylphenyl]-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]borane
SMILESCc1cc(-c2ccc(-c3ccccc3)cc2)cc(C)c1B(c1c(C)cc(-c2ccc(-c3ccccc3)cc2)cc1C)c1c(C)ccc(-c2ccc(C)c(B(c3c(C)cc(-c4ccc(-c5ccccc5)cc4)cc3C)c3c(C)cc(-c4ccc(-c5ccccc5)cc4)cc3C)c2C)c1C
InChIInChI=1S/C96H84B2/c1-61-33-51-89(71(11)95(61)97(91-63(3)53-85(54-64(91)4)81-43-35-77(36-44-81)73-25-17-13-18-26-73)92-65(5)55-86(56-66(92)6)82-45-37-78(38-46-82)74-27-19-14-20-28-74)90-52-34-62(2)96(72(90)12)98(93-67(7)57-87(58-68(93)8)83-47-39-79(40-48-83)75-29-21-15-22-30-75)94-69(9)59-88(60-70(94)10)84-49-41-80(42-50-84)76-31-23-16-24-32-76/h13-60H,1-12H3
InChIKeyGSZKQXIOQVKMMQ-UHFFFAOYSA-N
MW1259.35 g/mol
LogP21.42
Rot. Bonds15

About [3-[3-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]boranyl-2,4-dimethylphenyl]-2,6-dimethylphenyl]-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]borane

[3-[3-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]boranyl-2,4-dimethylphenyl]-2,6-dimethylphenyl]-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]borane (PubChem CID 59622751) has the molecular formula C96H84B2 and a molecular weight of 1259.35 g/mol. Its IUPAC name is [3-[3-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]boranyl-2,4-dimethylphenyl]-2,6-dimethylphenyl]-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]borane.

Molecular Properties

Compound Name[3-[3-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]boranyl-2,4-dimethylphenyl]-2,6-dimethylphenyl]-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]borane
PubChem CID59622751
Molecular FormulaC96H84B2
Molecular Weight1259.35 g/mol
Exact Mass1258.68
IUPAC Name[3-[3-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]boranyl-2,4-dimethylphenyl]-2,6-dimethylphenyl]-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]borane
SMILESCc1cc(-c2ccc(-c3ccccc3)cc2)cc(C)c1B(c1c(C)cc(-c2ccc(-c3ccccc3)cc2)cc1C)c1c(C)ccc(-c2ccc(C)c(B(c3c(C)cc(-c4ccc(-c5ccccc5)cc4)cc3C)c3c(C)cc(-c4ccc(-c5ccccc5)cc4)cc3C)c2C)c1C
InChIInChI=1S/C96H84B2/c1-61-33-51-89(71(11)95(61)97(91-63(3)53-85(54-64(91)4)81-43-35-77(36-44-81)73-25-17-13-18-26-73)92-65(5)55-86(56-66(92)6)82-45-37-78(38-46-82)74-27-19-14-20-28-74)90-52-34-62(2)96(72(90)12)98(93-67(7)57-87(58-68(93)8)83-47-39-79(40-48-83)75-29-21-15-22-30-75)94-69(9)59-88(60-70(94)10)84-49-41-80(42-50-84)76-31-23-16-24-32-76/h13-60H,1-12H3
InChIKeyGSZKQXIOQVKMMQ-UHFFFAOYSA-N
XLogP21.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001259.35
LogP ≤ 521.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[4-bis(2,4,6-trimethylphenyl)boranyl-3,5-dimethylphenyl]-N,N-diphenylaniline
CID 102186845
2-methyl-1,3-bis(2-methyl-4-phenylphenyl)benzene
CID 162497500
1-(4-methylphenyl)-3,5-bis(4-phenylphenyl)benzene
CID 142935427
1-methyl-4-(4-methylphenyl)-2-phenylbenzene
CID 18683184
1-[3-methyl-4-[2-methyl-4-[3-methyl-4-[2-methyl-4-(2-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-3,5-diphenylbenzene
CID 58881209
2,6-dimethyl-4-(4-phenylphenyl)phenol
CID 22900078
1,1'-biphenyl;toluene
CID 18366440
5-[3-[3,5-dimethyl-4-(3,4,5-trimethylphenyl)phenyl]-5-phenylphenyl]-1,3-dimethyl-2-(3,4,5-trimethylphenyl)benzene;ethane
CID 123394751
1-(2,4-dimethylphenyl)-3,5-diphenylbenzene
CID 20766179
[4-(3,5-dimethylphenyl)phenyl]-(2,3,4,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)borane
CID 163998435
ethane;1,2,3-trimethyl-5-[4-[3-phenyl-5-[3,4,5-tris(3,4,5-trimethylphenyl)phenyl]phenyl]-2,6-bis(3,4,5-trimethylphenyl)phenyl]benzene
CID 123939497
[4-[7-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-9,9-diphenylfluoren-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 102599898

Frequently Asked Questions

What is the IUPAC name of [3-[3-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]boranyl-2,4-dimethylphenyl]-2,6-dimethylphenyl]-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]borane?
The IUPAC name of [3-[3-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]boranyl-2,4-dimethylphenyl]-2,6-dimethylphenyl]-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]borane (CID 59622751) is [3-[3-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]boranyl-2,4-dimethylphenyl]-2,6-dimethylphenyl]-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]borane.
What is the SMILES notation for [3-[3-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]boranyl-2,4-dimethylphenyl]-2,6-dimethylphenyl]-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]borane?
The canonical SMILES for [3-[3-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]boranyl-2,4-dimethylphenyl]-2,6-dimethylphenyl]-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]borane is Cc1cc(-c2ccc(-c3ccccc3)cc2)cc(C)c1B(c1c(C)cc(-c2ccc(-c3ccccc3)cc2)cc1C)c1c(C)ccc(-c2ccc(C)c(B(c3c(C)cc(-c4ccc(-c5ccccc5)cc4)cc3C)c3c(C)cc(-c4ccc(-c5ccccc5)cc4)cc3C)c2C)c1C.
What is the InChIKey of [3-[3-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]boranyl-2,4-dimethylphenyl]-2,6-dimethylphenyl]-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]borane?
The InChIKey is GSZKQXIOQVKMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H84B2/c1-61-33-51-89(71(11)95(61)97(91-63(3)53-85(54-64(91)4)81-43-35-77(36-44-81)73-25-17-13-18-26-73)92-65(5)55-86(56-66(92)6)82-45-37-78(38-46-82)74-27-19-14-20-28-74)90-52-34-62(2)96(72(90)12)98(93-67(7)57-87(58-68(93)8)83-47-39-79(40-48-83)75-29-21-15-22-30-75)94-69(9)59-88(60-70(94)10)84-49-41-80(42-50-84)76-31-23-16-24-32-76/h13-60H,1-12H3.
What are the key properties of [3-[3-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]boranyl-2,4-dimethylphenyl]-2,6-dimethylphenyl]-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]borane?
[3-[3-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]boranyl-2,4-dimethylphenyl]-2,6-dimethylphenyl]-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]borane has a molecular weight of 1259.35 g/mol, XLogP of 21.42, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]boranyl-2,4-dimethylphenyl]-2,6-dimethylphenyl]-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]borane is sourced from PubChem (CID 59622751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).