1-N-(4-tert-butyl-2,6-dimethylphenyl)-4-N-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-1-N-phenyl-4-N-(2,4,6-trimethylphenyl)benzene-1,4-diamine

C57H63N3 — CID 59426672

IUPAC1-N-(4-tert-butyl-2,6-dimethylphenyl)-4-N-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-1-N-phenyl-4-N-(2,4,6-trimethylphenyl)benzene-1,4-diamine
SMILESCc1cc(C)c(N(c2ccc(N(c3ccccc3)c3c(C)cc(C(C)(C)C)cc3C)cc2)c2ccc(N(c3ccccc3)c3c(C)cc(C(C)(C)C)cc3C)cc2)c(C)c1
InChIInChI=1S/C57H63N3/c1-38-32-39(2)53(40(3)33-38)60(51-28-24-49(25-29-51)58(47-20-16-14-17-21-47)54-41(4)34-45(35-42(54)5)56(8,9)10)52-30-26-50(27-31-52)59(48-22-18-15-19-23-48)55-43(6)36-46(37-44(55)7)57(11,12)13/h14-37H,1-13H3
InChIKeyZHPZHVOUCVDSEH-UHFFFAOYSA-N
MW790.15 g/mol
LogP16.85
Rot. Bonds9

About 1-N-(4-tert-butyl-2,6-dimethylphenyl)-4-N-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-1-N-phenyl-4-N-(2,4,6-trimethylphenyl)benzene-1,4-diamine

1-N-(4-tert-butyl-2,6-dimethylphenyl)-4-N-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-1-N-phenyl-4-N-(2,4,6-trimethylphenyl)benzene-1,4-diamine (PubChem CID 59426672) has the molecular formula C57H63N3 and a molecular weight of 790.15 g/mol. Its IUPAC name is 1-N-(4-tert-butyl-2,6-dimethylphenyl)-4-N-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-1-N-phenyl-4-N-(2,4,6-trimethylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(4-tert-butyl-2,6-dimethylphenyl)-4-N-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-1-N-phenyl-4-N-(2,4,6-trimethylphenyl)benzene-1,4-diamine
PubChem CID59426672
Molecular FormulaC57H63N3
Molecular Weight790.15 g/mol
Exact Mass789.50
IUPAC Name1-N-(4-tert-butyl-2,6-dimethylphenyl)-4-N-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-1-N-phenyl-4-N-(2,4,6-trimethylphenyl)benzene-1,4-diamine
SMILESCc1cc(C)c(N(c2ccc(N(c3ccccc3)c3c(C)cc(C(C)(C)C)cc3C)cc2)c2ccc(N(c3ccccc3)c3c(C)cc(C(C)(C)C)cc3C)cc2)c(C)c1
InChIInChI=1S/C57H63N3/c1-38-32-39(2)53(40(3)33-38)60(51-28-24-49(25-29-51)58(47-20-16-14-17-21-47)54-41(4)34-45(35-42(54)5)56(8,9)10)52-30-26-50(27-31-52)59(48-22-18-15-19-23-48)55-43(6)36-46(37-44(55)7)57(11,12)13/h14-37H,1-13H3
InChIKeyZHPZHVOUCVDSEH-UHFFFAOYSA-N
XLogP16.85
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.15
LogP ≤ 516.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-N-(4-tert-butyl-2,6-dimethylphenyl)-4-N-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-1-N-phenyl-4-N-(2,4,6-trimethylphenyl)benzene-1,4-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

N-[4-[4-(4-bromo-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-(4-bromophenyl)-2,4,6-trimethylaniline
CID 71105866
9-N,10-N-bis(4-tert-butyl-2,6-dimethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine
CID 58371061
4-tert-butyl-2,6-dimethyl-N-(4-methylphenyl)-N-phenylaniline;2,7,9,9-tetramethylfluorene
CID 91449585
5-methyl-1-N,3-N-bis(4-phenylphenyl)-1-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine
CID 118415243
1-N-(4-methylphenyl)-4-N-[4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]-1-N-[4-[N-(2,4,6-trimethylphenyl)-4-(2,4,6-trimethyl-N-(2,4,6-trimethylphenyl)anilino)anilino]phenyl]-4-N-[4-[4-(2,4,6-trimethyl-N-(2,4,6-trimethylphenyl)anilino)-N-[4-(2,4,6-trimethyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]anilino]phenyl]benzene-1,4-diamine
CID 59426653
2,4,6-trimethyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-[4-[4-[4-[4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]phenyl]aniline
CID 90265211
4-tert-butyl-N,N-diphenylaniline
CID 11312667
2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(2,4,6-trimethylphenyl)anthracene-9,10-diamine
CID 59372209
5-N,18-N-diphenyl-5-N,18-N-bis(2,4,6-trimethylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine
CID 121476543
10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine
CID 126627134
N,N-bis[4-(2,2-diphenylethenyl)phenyl]-2,4,6-trimethylaniline
CID 71344437
4-N,11-N-bis(4-bromophenyl)-4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine;4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)-4-N,11-N-diphenylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine
CID 160662491

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-tert-butyl-2,6-dimethylphenyl)-4-N-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-1-N-phenyl-4-N-(2,4,6-trimethylphenyl)benzene-1,4-diamine?
The IUPAC name of 1-N-(4-tert-butyl-2,6-dimethylphenyl)-4-N-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-1-N-phenyl-4-N-(2,4,6-trimethylphenyl)benzene-1,4-diamine (CID 59426672) is 1-N-(4-tert-butyl-2,6-dimethylphenyl)-4-N-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-1-N-phenyl-4-N-(2,4,6-trimethylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-(4-tert-butyl-2,6-dimethylphenyl)-4-N-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-1-N-phenyl-4-N-(2,4,6-trimethylphenyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-(4-tert-butyl-2,6-dimethylphenyl)-4-N-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-1-N-phenyl-4-N-(2,4,6-trimethylphenyl)benzene-1,4-diamine is Cc1cc(C)c(N(c2ccc(N(c3ccccc3)c3c(C)cc(C(C)(C)C)cc3C)cc2)c2ccc(N(c3ccccc3)c3c(C)cc(C(C)(C)C)cc3C)cc2)c(C)c1.
What is the InChIKey of 1-N-(4-tert-butyl-2,6-dimethylphenyl)-4-N-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-1-N-phenyl-4-N-(2,4,6-trimethylphenyl)benzene-1,4-diamine?
The InChIKey is ZHPZHVOUCVDSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H63N3/c1-38-32-39(2)53(40(3)33-38)60(51-28-24-49(25-29-51)58(47-20-16-14-17-21-47)54-41(4)34-45(35-42(54)5)56(8,9)10)52-30-26-50(27-31-52)59(48-22-18-15-19-23-48)55-43(6)36-46(37-44(55)7)57(11,12)13/h14-37H,1-13H3.
What are the key properties of 1-N-(4-tert-butyl-2,6-dimethylphenyl)-4-N-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-1-N-phenyl-4-N-(2,4,6-trimethylphenyl)benzene-1,4-diamine?
1-N-(4-tert-butyl-2,6-dimethylphenyl)-4-N-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-1-N-phenyl-4-N-(2,4,6-trimethylphenyl)benzene-1,4-diamine has a molecular weight of 790.15 g/mol, XLogP of 16.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-tert-butyl-2,6-dimethylphenyl)-4-N-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-1-N-phenyl-4-N-(2,4,6-trimethylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 59426672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).