N,N-dibenzyl-4-bis(2,6-dimethylphenyl)boranylaniline

C36H36BN — CID 91699983

IUPACN,N-dibenzyl-4-bis(2,6-dimethylphenyl)boranylaniline
SMILESCc1cccc(C)c1B(c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)c1c(C)cccc1C
InChIInChI=1S/C36H36BN/c1-27-13-11-14-28(2)35(27)37(36-29(3)15-12-16-30(36)4)33-21-23-34(24-22-33)38(25-31-17-7-5-8-18-31)26-32-19-9-6-10-20-32/h5-24H,25-26H2,1-4H3
InChIKeyKKUHVKWAQWHUER-UHFFFAOYSA-N
MW493.50 g/mol
LogP6.64
Rot. Bonds8

About N,N-dibenzyl-4-bis(2,6-dimethylphenyl)boranylaniline

N,N-dibenzyl-4-bis(2,6-dimethylphenyl)boranylaniline (PubChem CID 91699983) has the molecular formula C36H36BN and a molecular weight of 493.50 g/mol. Its IUPAC name is N,N-dibenzyl-4-bis(2,6-dimethylphenyl)boranylaniline.

Molecular Properties

Compound NameN,N-dibenzyl-4-bis(2,6-dimethylphenyl)boranylaniline
PubChem CID91699983
Molecular FormulaC36H36BN
Molecular Weight493.50 g/mol
Exact Mass493.29
IUPAC NameN,N-dibenzyl-4-bis(2,6-dimethylphenyl)boranylaniline
SMILESCc1cccc(C)c1B(c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)c1c(C)cccc1C
InChIInChI=1S/C36H36BN/c1-27-13-11-14-28(2)35(27)37(36-29(3)15-12-16-30(36)4)33-21-23-34(24-22-33)38(25-31-17-7-5-8-18-31)26-32-19-9-6-10-20-32/h5-24H,25-26H2,1-4H3
InChIKeyKKUHVKWAQWHUER-UHFFFAOYSA-N
XLogP6.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.50
LogP ≤ 56.64
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

[4-(dibenzylamino)phenyl]-[[4-(dibenzylamino)phenyl]-hydroxyboranyl]oxyborinic acid
CID 69421323
N,N-dibenzylaniline
CID 139071697
4-methyl-N,N-bis[(4-methylphenyl)methyl]aniline
CID 70930364
N-benzyl-N-(iodomethyl)-3-methylaniline
CID 88987786
N,N-dibenzyl-4-(2-phenylethenyl)aniline
CID 54154139
N,N-dibenzylpyridin-4-amine
CID 15006775
N-benzyl-N-propylaniline
CID 14671265
4-(dibenzylamino)-2,6-dimethylbenzaldehyde
CID 86163610
N,N-dibenzyl-4-(2,2,2-trifluoroethyl)aniline
CID 142549273
4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N,N-diethylaniline
CID 58133446
N-benzyl-N-[(4-fluorophenyl)methyl]-4-methylsulfanylaniline
CID 22036185
N,N-dibenzyl-4-[1-[4-(dibenzylamino)phenyl]-2-methylbutyl]aniline
CID 54134308

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-bis(2,6-dimethylphenyl)boranylaniline?
The IUPAC name of N,N-dibenzyl-4-bis(2,6-dimethylphenyl)boranylaniline (CID 91699983) is N,N-dibenzyl-4-bis(2,6-dimethylphenyl)boranylaniline.
What is the SMILES notation for N,N-dibenzyl-4-bis(2,6-dimethylphenyl)boranylaniline?
The canonical SMILES for N,N-dibenzyl-4-bis(2,6-dimethylphenyl)boranylaniline is Cc1cccc(C)c1B(c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)c1c(C)cccc1C.
What is the InChIKey of N,N-dibenzyl-4-bis(2,6-dimethylphenyl)boranylaniline?
The InChIKey is KKUHVKWAQWHUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36BN/c1-27-13-11-14-28(2)35(27)37(36-29(3)15-12-16-30(36)4)33-21-23-34(24-22-33)38(25-31-17-7-5-8-18-31)26-32-19-9-6-10-20-32/h5-24H,25-26H2,1-4H3.
What are the key properties of N,N-dibenzyl-4-bis(2,6-dimethylphenyl)boranylaniline?
N,N-dibenzyl-4-bis(2,6-dimethylphenyl)boranylaniline has a molecular weight of 493.50 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-bis(2,6-dimethylphenyl)boranylaniline is sourced from PubChem (CID 91699983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).