3-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-chloro-5-methyl-1-N,1-N-bis(4-methylphenyl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine

C61H55ClN2Si — CID 162496896

IUPAC3-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-chloro-5-methyl-1-N,1-N-bis(4-methylphenyl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)ccc2N(c2ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c2cc(C)cc(N(c3ccc(C)cc3)c3ccc(C)cc3)c2Cl)c([2H])c1[2H]
InChIInChI=1S/C61H55ClN2Si/c1-44-27-32-49(33-28-44)63(50-34-29-45(2)30-35-50)58-41-46(3)42-59(60(58)62)64(57-40-31-48(61(4,5)6)43-56(57)47-19-11-7-12-20-47)51-36-38-55(39-37-51)65(52-21-13-8-14-22-52,53-23-15-9-16-24-53)54-25-17-10-18-26-54/h7-43H,1-6H3/i7D,11D,12D,19D,20D
InChIKeyDOUNIXCSMDBXAC-MKODKORCSA-N
MW884.69 g/mol
LogP14.55
Rot. Bonds11

About 3-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-chloro-5-methyl-1-N,1-N-bis(4-methylphenyl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine

3-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-chloro-5-methyl-1-N,1-N-bis(4-methylphenyl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine (PubChem CID 162496896) has the molecular formula C61H55ClN2Si and a molecular weight of 884.69 g/mol. Its IUPAC name is 3-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-chloro-5-methyl-1-N,1-N-bis(4-methylphenyl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-chloro-5-methyl-1-N,1-N-bis(4-methylphenyl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine
PubChem CID162496896
Molecular FormulaC61H55ClN2Si
Molecular Weight884.69 g/mol
Exact Mass883.41
IUPAC Name3-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-chloro-5-methyl-1-N,1-N-bis(4-methylphenyl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)ccc2N(c2ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c2cc(C)cc(N(c3ccc(C)cc3)c3ccc(C)cc3)c2Cl)c([2H])c1[2H]
InChIInChI=1S/C61H55ClN2Si/c1-44-27-32-49(33-28-44)63(50-34-29-45(2)30-35-50)58-41-46(3)42-59(60(58)62)64(57-40-31-48(61(4,5)6)43-56(57)47-19-11-7-12-20-47)51-36-38-55(39-37-51)65(52-21-13-8-14-22-52,53-23-15-9-16-24-53)54-25-17-10-18-26-54/h7-43H,1-6H3/i7D,11D,12D,19D,20D
InChIKeyDOUNIXCSMDBXAC-MKODKORCSA-N
XLogP14.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.69
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-chloro-5-methyl-1-N,1-N-bis(4-methylphenyl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine with MolForge

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Related Compounds

3-N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 162423473
1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-pyridin-3-ylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 162464037
N-(4-tert-butyl-2-phenylphenyl)-2,3-dichloro-5-methyl-N-[4-(2-phenylpropan-2-yl)phenyl]aniline
CID 155119953
1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 167072947
1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 161329962
3-N-[2-(1-benzofuran-2-yl)-4-tert-butylphenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 171429935
2-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]-6-N-(4-tert-butylphenyl)-6-N-(4-tert-butyl-2-phenylphenyl)-2-N-phenylpyridine-2,6-diamine
CID 158438160
3-N-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 162464031
1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 162494576
3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine
CID 142466948
3-N-(2-tert-butyl-1-benzothiophen-5-yl)-1-N,1-N-bis(4-tert-butylphenyl)-3-N-[2-(4-tert-butylphenyl)phenyl]-2-chloro-5-methylbenzene-1,3-diamine
CID 146478280
N-(4-tert-butyl-2-phenylphenyl)-N-(3-chloro-5-methylphenyl)-9,9,10,10-tetramethylanthracen-2-amine
CID 167391415

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-chloro-5-methyl-1-N,1-N-bis(4-methylphenyl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine?
The IUPAC name of 3-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-chloro-5-methyl-1-N,1-N-bis(4-methylphenyl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine (CID 162496896) is 3-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-chloro-5-methyl-1-N,1-N-bis(4-methylphenyl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-chloro-5-methyl-1-N,1-N-bis(4-methylphenyl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-chloro-5-methyl-1-N,1-N-bis(4-methylphenyl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine is [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)ccc2N(c2ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c2cc(C)cc(N(c3ccc(C)cc3)c3ccc(C)cc3)c2Cl)c([2H])c1[2H].
What is the InChIKey of 3-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-chloro-5-methyl-1-N,1-N-bis(4-methylphenyl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine?
The InChIKey is DOUNIXCSMDBXAC-MKODKORCSA-N. The full InChI is InChI=1S/C61H55ClN2Si/c1-44-27-32-49(33-28-44)63(50-34-29-45(2)30-35-50)58-41-46(3)42-59(60(58)62)64(57-40-31-48(61(4,5)6)43-56(57)47-19-11-7-12-20-47)51-36-38-55(39-37-51)65(52-21-13-8-14-22-52,53-23-15-9-16-24-53)54-25-17-10-18-26-54/h7-43H,1-6H3/i7D,11D,12D,19D,20D.
What are the key properties of 3-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-chloro-5-methyl-1-N,1-N-bis(4-methylphenyl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine?
3-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-chloro-5-methyl-1-N,1-N-bis(4-methylphenyl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine has a molecular weight of 884.69 g/mol, XLogP of 14.55, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-chloro-5-methyl-1-N,1-N-bis(4-methylphenyl)-3-N-(4-triphenylsilylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 162496896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).