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

C52H60ClN3 — CID 162464037

IUPAC1-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
SMILESCc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2-c2cccnc2)c1
InChIInChI=1S/C52H60ClN3/c1-35-31-46(55(41-23-16-37(17-24-41)49(2,3)4)42-25-18-38(19-26-42)50(5,6)7)48(53)47(32-35)56(43-27-20-39(21-28-43)51(8,9)10)45-29-22-40(52(11,12)13)33-44(45)36-15-14-30-54-34-36/h14-34H,1-13H3
InChIKeyVHAHLFMDNZCVQF-UHFFFAOYSA-N
MW762.53 g/mol
LogP15.84
Rot. Bonds7

About 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

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 (PubChem CID 162464037) has the molecular formula C52H60ClN3 and a molecular weight of 762.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID162464037
Molecular FormulaC52H60ClN3
Molecular Weight762.53 g/mol
Exact Mass761.45
IUPAC Name1-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
SMILESCc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2-c2cccnc2)c1
InChIInChI=1S/C52H60ClN3/c1-35-31-46(55(41-23-16-37(17-24-41)49(2,3)4)42-25-18-38(19-26-42)50(5,6)7)48(53)47(32-35)56(43-27-20-39(21-28-43)51(8,9)10)45-29-22-40(52(11,12)13)33-44(45)36-15-14-30-54-34-36/h14-34H,1-13H3
InChIKeyVHAHLFMDNZCVQF-UHFFFAOYSA-N
XLogP15.84
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.53
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
N-(4-tert-butyl-2-phenylphenyl)-2,3-dichloro-5-methyl-N-[4-(2-phenylpropan-2-yl)phenyl]aniline
CID 155119953
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
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
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
potassium;N,N-bis(4-tert-butylphenyl)-2,3-dichloro-5-methylaniline;4-tert-butyl-N-(4-tert-butylphenyl)-2-naphthalen-2-ylaniline;3-N-(4-tert-butyl-2-naphthalen-2-ylphenyl)-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine;hydride;methane;vanadium
CID 163954378
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
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
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,3-N-bis[3-(1-benzothiophen-3-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 171429939

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2-c2cccnc2)c1.
What is the InChIKey of 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?
The InChIKey is VHAHLFMDNZCVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60ClN3/c1-35-31-46(55(41-23-16-37(17-24-41)49(2,3)4)42-25-18-38(19-26-42)50(5,6)7)48(53)47(32-35)56(43-27-20-39(21-28-43)51(8,9)10)45-29-22-40(52(11,12)13)33-44(45)36-15-14-30-54-34-36/h14-34H,1-13H3.
What are the key properties of 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?
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 has a molecular weight of 762.53 g/mol, XLogP of 15.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162464037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).