1-N,1-N,3-N-tris(3-tert-butylphenyl)-3-N-[1-(3-tert-butylphenyl)-1-phenylethyl]-2-chloro-5-methylbenzene-1,3-diamine

C55H65ClN2 — CID 155119955

IUPAC1-N,1-N,3-N-tris(3-tert-butylphenyl)-3-N-[1-(3-tert-butylphenyl)-1-phenylethyl]-2-chloro-5-methylbenzene-1,3-diamine
SMILESCc1cc(N(c2cccc(C(C)(C)C)c2)c2cccc(C(C)(C)C)c2)c(Cl)c(N(c2cccc(C(C)(C)C)c2)C(C)(c2ccccc2)c2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C55H65ClN2/c1-38-32-48(57(45-29-19-25-41(35-45)52(5,6)7)46-30-20-26-42(36-46)53(8,9)10)50(56)49(33-38)58(47-31-21-27-43(37-47)54(11,12)13)55(14,39-22-16-15-17-23-39)44-28-18-24-40(34-44)51(2,3)4/h15-37H,1-14H3
InChIKeyPRTQQMVVAXKSTR-UHFFFAOYSA-N
MW789.59 g/mol
LogP16.41
Rot. Bonds8

About 1-N,1-N,3-N-tris(3-tert-butylphenyl)-3-N-[1-(3-tert-butylphenyl)-1-phenylethyl]-2-chloro-5-methylbenzene-1,3-diamine

1-N,1-N,3-N-tris(3-tert-butylphenyl)-3-N-[1-(3-tert-butylphenyl)-1-phenylethyl]-2-chloro-5-methylbenzene-1,3-diamine (PubChem CID 155119955) has the molecular formula C55H65ClN2 and a molecular weight of 789.59 g/mol. Its IUPAC name is 1-N,1-N,3-N-tris(3-tert-butylphenyl)-3-N-[1-(3-tert-butylphenyl)-1-phenylethyl]-2-chloro-5-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N,3-N-tris(3-tert-butylphenyl)-3-N-[1-(3-tert-butylphenyl)-1-phenylethyl]-2-chloro-5-methylbenzene-1,3-diamine
PubChem CID155119955
Molecular FormulaC55H65ClN2
Molecular Weight789.59 g/mol
Exact Mass788.48
IUPAC Name1-N,1-N,3-N-tris(3-tert-butylphenyl)-3-N-[1-(3-tert-butylphenyl)-1-phenylethyl]-2-chloro-5-methylbenzene-1,3-diamine
SMILESCc1cc(N(c2cccc(C(C)(C)C)c2)c2cccc(C(C)(C)C)c2)c(Cl)c(N(c2cccc(C(C)(C)C)c2)C(C)(c2ccccc2)c2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C55H65ClN2/c1-38-32-48(57(45-29-19-25-41(35-45)52(5,6)7)46-30-20-26-42(36-46)53(8,9)10)50(56)49(33-38)58(47-31-21-27-43(37-47)54(11,12)13)55(14,39-22-16-15-17-23-39)44-28-18-24-40(34-44)51(2,3)4/h15-37H,1-14H3
InChIKeyPRTQQMVVAXKSTR-UHFFFAOYSA-N
XLogP16.41
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.59
LogP ≤ 516.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-N,1-N,3-N-tris(3-tert-butylphenyl)-3-N-[1-(3-tert-butylphenyl)-1-phenylethyl]-2-chloro-5-methylbenzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N,3-N-bis(3-tert-butylphenyl)-2-chloro-1-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine
CID 162423416
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
2-bromo-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)-5-methylbenzene-1,3-diamine
CID 170723435
3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
CID 169041454
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
2-bromo-5-tert-butyl-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)benzene-1,3-diamine
CID 170723522
3-tert-butyl-N-(4-methylphenyl)-N-(4-phenylphenyl)aniline
CID 176854873
2-chloro-3-N-(3,5-diphenylphenyl)-5-methyl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 171467085
2-chloro-3-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine
CID 175590458
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,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
N-(4-tert-butyl-2-phenylphenyl)-2,3-dichloro-5-methyl-N-[4-(2-phenylpropan-2-yl)phenyl]aniline
CID 155119953

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N-tris(3-tert-butylphenyl)-3-N-[1-(3-tert-butylphenyl)-1-phenylethyl]-2-chloro-5-methylbenzene-1,3-diamine?
The IUPAC name of 1-N,1-N,3-N-tris(3-tert-butylphenyl)-3-N-[1-(3-tert-butylphenyl)-1-phenylethyl]-2-chloro-5-methylbenzene-1,3-diamine (CID 155119955) is 1-N,1-N,3-N-tris(3-tert-butylphenyl)-3-N-[1-(3-tert-butylphenyl)-1-phenylethyl]-2-chloro-5-methylbenzene-1,3-diamine.
What is the SMILES notation for 1-N,1-N,3-N-tris(3-tert-butylphenyl)-3-N-[1-(3-tert-butylphenyl)-1-phenylethyl]-2-chloro-5-methylbenzene-1,3-diamine?
The canonical SMILES for 1-N,1-N,3-N-tris(3-tert-butylphenyl)-3-N-[1-(3-tert-butylphenyl)-1-phenylethyl]-2-chloro-5-methylbenzene-1,3-diamine is Cc1cc(N(c2cccc(C(C)(C)C)c2)c2cccc(C(C)(C)C)c2)c(Cl)c(N(c2cccc(C(C)(C)C)c2)C(C)(c2ccccc2)c2cccc(C(C)(C)C)c2)c1.
What is the InChIKey of 1-N,1-N,3-N-tris(3-tert-butylphenyl)-3-N-[1-(3-tert-butylphenyl)-1-phenylethyl]-2-chloro-5-methylbenzene-1,3-diamine?
The InChIKey is PRTQQMVVAXKSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H65ClN2/c1-38-32-48(57(45-29-19-25-41(35-45)52(5,6)7)46-30-20-26-42(36-46)53(8,9)10)50(56)49(33-38)58(47-31-21-27-43(37-47)54(11,12)13)55(14,39-22-16-15-17-23-39)44-28-18-24-40(34-44)51(2,3)4/h15-37H,1-14H3.
What are the key properties of 1-N,1-N,3-N-tris(3-tert-butylphenyl)-3-N-[1-(3-tert-butylphenyl)-1-phenylethyl]-2-chloro-5-methylbenzene-1,3-diamine?
1-N,1-N,3-N-tris(3-tert-butylphenyl)-3-N-[1-(3-tert-butylphenyl)-1-phenylethyl]-2-chloro-5-methylbenzene-1,3-diamine has a molecular weight of 789.59 g/mol, XLogP of 16.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N-tris(3-tert-butylphenyl)-3-N-[1-(3-tert-butylphenyl)-1-phenylethyl]-2-chloro-5-methylbenzene-1,3-diamine is sourced from PubChem (CID 155119955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).