4-[4-bis(2,4,6-trimethylphenyl)boranyl-3,5-dimethylphenyl]-N,N-diphenylaniline

C44H44BN — CID 102186845

IUPAC4-[4-bis(2,4,6-trimethylphenyl)boranyl-3,5-dimethylphenyl]-N,N-diphenylaniline
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2c(C)cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2C)c(C)c1
InChIInChI=1S/C44H44BN/c1-29-23-31(3)42(32(4)24-29)45(43-33(5)25-30(2)26-34(43)6)44-35(7)27-38(28-36(44)8)37-19-21-41(22-20-37)46(39-15-11-9-12-16-39)40-17-13-10-14-18-40/h9-28H,1-8H3
InChIKeyTVSNKHLWOYEZFR-UHFFFAOYSA-N
MW597.66 g/mol
LogP9.81
Rot. Bonds7

About 4-[4-bis(2,4,6-trimethylphenyl)boranyl-3,5-dimethylphenyl]-N,N-diphenylaniline

4-[4-bis(2,4,6-trimethylphenyl)boranyl-3,5-dimethylphenyl]-N,N-diphenylaniline (PubChem CID 102186845) has the molecular formula C44H44BN and a molecular weight of 597.66 g/mol. Its IUPAC name is 4-[4-bis(2,4,6-trimethylphenyl)boranyl-3,5-dimethylphenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[4-bis(2,4,6-trimethylphenyl)boranyl-3,5-dimethylphenyl]-N,N-diphenylaniline
PubChem CID102186845
Molecular FormulaC44H44BN
Molecular Weight597.66 g/mol
Exact Mass597.36
IUPAC Name4-[4-bis(2,4,6-trimethylphenyl)boranyl-3,5-dimethylphenyl]-N,N-diphenylaniline
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2c(C)cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2C)c(C)c1
InChIInChI=1S/C44H44BN/c1-29-23-31(3)42(32(4)24-29)45(43-33(5)25-30(2)26-34(43)6)44-35(7)27-38(28-36(44)8)37-19-21-41(22-20-37)46(39-15-11-9-12-16-39)40-17-13-10-14-18-40/h9-28H,1-8H3
InChIKeyTVSNKHLWOYEZFR-UHFFFAOYSA-N
XLogP9.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3,5-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-[3,5-bis[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline
CID 159992995
4-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 165386569
1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 21351107
4-N,4-N-bis(4-methylphenyl)-1-N-phenyl-1-N-[4-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,4-diamine
CID 171844865
4-methyl-N-[4-[4-(N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 22598588
3,5-dimethyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline;ethane
CID 54172091
4-[3,5-bis[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline;1-N,3-N,5-N-tris(4-methylphenyl)-1-N,3-N,5-N-tris[4-(4-methylphenyl)phenyl]benzene-1,3,5-triamine
CID 161439793
4-N,4-N-bis(3,5-dimethylphenyl)-1-N-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 22964147
5-(4-methylphenyl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 121295814
4-methyl-N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 19604781
N,N-diphenyl-4-[3-phenyl-5-[4-(N-phenylanilino)phenyl]phenyl]aniline
CID 121368277
[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

Frequently Asked Questions

What is the IUPAC name of 4-[4-bis(2,4,6-trimethylphenyl)boranyl-3,5-dimethylphenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[4-bis(2,4,6-trimethylphenyl)boranyl-3,5-dimethylphenyl]-N,N-diphenylaniline (CID 102186845) is 4-[4-bis(2,4,6-trimethylphenyl)boranyl-3,5-dimethylphenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[4-bis(2,4,6-trimethylphenyl)boranyl-3,5-dimethylphenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[4-bis(2,4,6-trimethylphenyl)boranyl-3,5-dimethylphenyl]-N,N-diphenylaniline is Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2c(C)cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2C)c(C)c1.
What is the InChIKey of 4-[4-bis(2,4,6-trimethylphenyl)boranyl-3,5-dimethylphenyl]-N,N-diphenylaniline?
The InChIKey is TVSNKHLWOYEZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44BN/c1-29-23-31(3)42(32(4)24-29)45(43-33(5)25-30(2)26-34(43)6)44-35(7)27-38(28-36(44)8)37-19-21-41(22-20-37)46(39-15-11-9-12-16-39)40-17-13-10-14-18-40/h9-28H,1-8H3.
What are the key properties of 4-[4-bis(2,4,6-trimethylphenyl)boranyl-3,5-dimethylphenyl]-N,N-diphenylaniline?
4-[4-bis(2,4,6-trimethylphenyl)boranyl-3,5-dimethylphenyl]-N,N-diphenylaniline has a molecular weight of 597.66 g/mol, XLogP of 9.81, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bis(2,4,6-trimethylphenyl)boranyl-3,5-dimethylphenyl]-N,N-diphenylaniline is sourced from PubChem (CID 102186845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).