4-N-(4-diphenylboranylphenyl)-1-N,1-N,4-N-trimethylbenzene-1,4-diamine;ethane

C35H51BN2 — CID 159627770

IUPAC4-N-(4-diphenylboranylphenyl)-1-N,1-N,4-N-trimethylbenzene-1,4-diamine;ethane
SMILESCC.CC.CC.CC.CN(C)c1ccc(N(C)c2ccc(B(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H27BN2.4C2H6/c1-29(2)25-18-20-27(21-19-25)30(3)26-16-14-24(15-17-26)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23;4*1-2/h4-21H,1-3H3;4*1-2H3
InChIKeyMOSKUKJTJXDOFZ-UHFFFAOYSA-N
MW510.62 g/mol
LogP8.14
Rot. Bonds6

About 4-N-(4-diphenylboranylphenyl)-1-N,1-N,4-N-trimethylbenzene-1,4-diamine;ethane

4-N-(4-diphenylboranylphenyl)-1-N,1-N,4-N-trimethylbenzene-1,4-diamine;ethane (PubChem CID 159627770) has the molecular formula C35H51BN2 and a molecular weight of 510.62 g/mol. Its IUPAC name is 4-N-(4-diphenylboranylphenyl)-1-N,1-N,4-N-trimethylbenzene-1,4-diamine;ethane.

Molecular Properties

Compound Name4-N-(4-diphenylboranylphenyl)-1-N,1-N,4-N-trimethylbenzene-1,4-diamine;ethane
PubChem CID159627770
Molecular FormulaC35H51BN2
Molecular Weight510.62 g/mol
Exact Mass510.41
IUPAC Name4-N-(4-diphenylboranylphenyl)-1-N,1-N,4-N-trimethylbenzene-1,4-diamine;ethane
SMILESCC.CC.CC.CC.CN(C)c1ccc(N(C)c2ccc(B(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H27BN2.4C2H6/c1-29(2)25-18-20-27(21-19-25)30(3)26-16-14-24(15-17-26)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23;4*1-2/h4-21H,1-3H3;4*1-2H3
InChIKeyMOSKUKJTJXDOFZ-UHFFFAOYSA-N
XLogP8.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-N-(4-diphenylboranylphenyl)-1-N,1-N,4-N-trimethylbenzene-1,4-diamine
CID 159627771
N,N-dimethylaniline;N-methyl-N-phenylaniline;naphthalene
CID 161221550
ethane;bis(N-methyl-N-phenylaniline)
CID 160716887
N,N-dimethylaniline
CID 70392672
N,N-dimethylaniline;mercury
CID 158660084
N,N-dimethylaniline;hydrofluoride
CID 160775229
N,N-dimethylaniline;nickel
CID 158294400
N,N-dimethylaniline;hydron
CID 174471199
CID 69241188
CID 69241188
N,N-dimethylaniline;osmium(4+)
CID 172845967
4-[[3,5-bis[bis[4-(N-phenylanilino)phenyl]boranyl]phenyl]-[4-(N-phenylanilino)phenyl]boranyl]-N,N-diphenylaniline;4-diphenylboranyl-N,N-bis(4-diphenylboranylphenyl)aniline
CID 158419974
1-N,1-N,4-N-trimethyl-4-N-(4-methylphenyl)benzene-1,4-diamine
CID 18736513

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-diphenylboranylphenyl)-1-N,1-N,4-N-trimethylbenzene-1,4-diamine;ethane?
The IUPAC name of 4-N-(4-diphenylboranylphenyl)-1-N,1-N,4-N-trimethylbenzene-1,4-diamine;ethane (CID 159627770) is 4-N-(4-diphenylboranylphenyl)-1-N,1-N,4-N-trimethylbenzene-1,4-diamine;ethane.
What is the SMILES notation for 4-N-(4-diphenylboranylphenyl)-1-N,1-N,4-N-trimethylbenzene-1,4-diamine;ethane?
The canonical SMILES for 4-N-(4-diphenylboranylphenyl)-1-N,1-N,4-N-trimethylbenzene-1,4-diamine;ethane is CC.CC.CC.CC.CN(C)c1ccc(N(C)c2ccc(B(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-N-(4-diphenylboranylphenyl)-1-N,1-N,4-N-trimethylbenzene-1,4-diamine;ethane?
The InChIKey is MOSKUKJTJXDOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BN2.4C2H6/c1-29(2)25-18-20-27(21-19-25)30(3)26-16-14-24(15-17-26)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23;4*1-2/h4-21H,1-3H3;4*1-2H3.
What are the key properties of 4-N-(4-diphenylboranylphenyl)-1-N,1-N,4-N-trimethylbenzene-1,4-diamine;ethane?
4-N-(4-diphenylboranylphenyl)-1-N,1-N,4-N-trimethylbenzene-1,4-diamine;ethane has a molecular weight of 510.62 g/mol, XLogP of 8.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-diphenylboranylphenyl)-1-N,1-N,4-N-trimethylbenzene-1,4-diamine;ethane is sourced from PubChem (CID 159627770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).