N-[4-[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-4-methylanilino)phenyl]anilino]phenyl]phenyl]-N,2,4-trimethylaniline

C56H53N3 — CID 23594446

IUPACN-[4-[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-4-methylanilino)phenyl]anilino]phenyl]phenyl]-N,2,4-trimethylaniline
SMILESCc1ccc(N(c2ccc(-c3ccc(N(c4ccc(-c5ccc(N(C)c6ccc(C)cc6C)cc5)cc4)c4ccc(C)cc4C)cc3)cc2)c2ccc(C)cc2C)cc1
InChIInChI=1S/C56H53N3/c1-38-9-22-50(23-10-38)58(55-33-12-40(3)36-43(55)6)51-26-18-47(19-27-51)48-20-30-53(31-21-48)59(56-34-13-41(4)37-44(56)7)52-28-16-46(17-29-52)45-14-24-49(25-15-45)57(8)54-32-11-39(2)35-42(54)5/h9-37H,1-8H3
InChIKeyMBZUWCGQMCOXMY-UHFFFAOYSA-N
MW768.06 g/mol
LogP15.89
Rot. Bonds10

About N-[4-[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-4-methylanilino)phenyl]anilino]phenyl]phenyl]-N,2,4-trimethylaniline

N-[4-[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-4-methylanilino)phenyl]anilino]phenyl]phenyl]-N,2,4-trimethylaniline (PubChem CID 23594446) has the molecular formula C56H53N3 and a molecular weight of 768.06 g/mol. Its IUPAC name is N-[4-[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-4-methylanilino)phenyl]anilino]phenyl]phenyl]-N,2,4-trimethylaniline.

Molecular Properties

Compound NameN-[4-[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-4-methylanilino)phenyl]anilino]phenyl]phenyl]-N,2,4-trimethylaniline
PubChem CID23594446
Molecular FormulaC56H53N3
Molecular Weight768.06 g/mol
Exact Mass767.42
IUPAC NameN-[4-[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-4-methylanilino)phenyl]anilino]phenyl]phenyl]-N,2,4-trimethylaniline
SMILESCc1ccc(N(c2ccc(-c3ccc(N(c4ccc(-c5ccc(N(C)c6ccc(C)cc6C)cc5)cc4)c4ccc(C)cc4C)cc3)cc2)c2ccc(C)cc2C)cc1
InChIInChI=1S/C56H53N3/c1-38-9-22-50(23-10-38)58(55-33-12-40(3)36-43(55)6)51-26-18-47(19-27-51)48-20-30-53(31-21-48)59(56-34-13-41(4)37-44(56)7)52-28-16-46(17-29-52)45-14-24-49(25-15-45)57(8)54-32-11-39(2)35-42(54)5/h9-37H,1-8H3
InChIKeyMBZUWCGQMCOXMY-UHFFFAOYSA-N
XLogP15.89
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.06
LogP ≤ 515.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[[4-[N-(2,4-dimethylphenyl)-4-(4-methylphenyl)anilino]phenyl]-dimethylsilyl]phenyl]-N,2,4-trimethylaniline
CID 23593138
N,2-dimethyl-4-[3-methyl-4-(N-(4-methylphenyl)anilino)phenyl]-N-phenylaniline
CID 58038455
3-N,6-N-bis(2,4-dimethylphenyl)-6-N-methyl-3-N-[4-(4-methylphenyl)phenyl]-9,9-diphenylfluorene-3,6-diamine
CID 23593401
4,6-dimethyl-1-N,1-N,3-N,3-N-tetrakis[4-(4-methylphenyl)phenyl]benzene-1,3-diamine
CID 101478385
2-methyl-4-[3-methyl-4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline
CID 71277286
2-N,8-N-bis(2,4-dimethylphenyl)-2-N-methyl-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine;2-N-methyl-2-N,8-N-bis(3-methylphenyl)-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine
CID 157317728
N-(2,4-dimethylphenyl)-6-[6-[6-[N-(2,4-dimethylphenyl)-4-(4-methylphenyl)anilino]-2-pyridinyl]-2-pyridinyl]-N-methylpyridin-2-amine
CID 23593086
N-[4-[4-(4-fluoro-N-methylanilino)phenyl]phenyl]-2,4-dimethyl-N-[4-(4-methylphenyl)phenyl]aniline;N-[4-[4-(4-fluoro-N-methylanilino)phenyl]phenyl]-3,4-dimethyl-N-[4-(4-methylphenyl)phenyl]aniline;N-[4-[4-(4-fluoro-N-methylanilino)phenyl]phenyl]-4-methyl-N-[4-(4-methylphenyl)phenyl]aniline;4-methyl-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenyl]phenyl]aniline
CID 159616111
N-[4-[(1R)-1-aminoethyl]phenyl]-N,2,4-trimethylaniline
CID 55190482
2-methyl-4-phenyl-N,N-bis(4-phenylphenyl)aniline
CID 90277832
N,N-diethyl-2-methyl-4-[3-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]aniline
CID 20761159
N-[4-[4-(2,4-dimethyl-N-[3-[2-methyl-5-(4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]-2,4-dimethyl-N-phenylaniline
CID 146251465

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-4-methylanilino)phenyl]anilino]phenyl]phenyl]-N,2,4-trimethylaniline?
The IUPAC name of N-[4-[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-4-methylanilino)phenyl]anilino]phenyl]phenyl]-N,2,4-trimethylaniline (CID 23594446) is N-[4-[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-4-methylanilino)phenyl]anilino]phenyl]phenyl]-N,2,4-trimethylaniline.
What is the SMILES notation for N-[4-[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-4-methylanilino)phenyl]anilino]phenyl]phenyl]-N,2,4-trimethylaniline?
The canonical SMILES for N-[4-[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-4-methylanilino)phenyl]anilino]phenyl]phenyl]-N,2,4-trimethylaniline is Cc1ccc(N(c2ccc(-c3ccc(N(c4ccc(-c5ccc(N(C)c6ccc(C)cc6C)cc5)cc4)c4ccc(C)cc4C)cc3)cc2)c2ccc(C)cc2C)cc1.
What is the InChIKey of N-[4-[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-4-methylanilino)phenyl]anilino]phenyl]phenyl]-N,2,4-trimethylaniline?
The InChIKey is MBZUWCGQMCOXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H53N3/c1-38-9-22-50(23-10-38)58(55-33-12-40(3)36-43(55)6)51-26-18-47(19-27-51)48-20-30-53(31-21-48)59(56-34-13-41(4)37-44(56)7)52-28-16-46(17-29-52)45-14-24-49(25-15-45)57(8)54-32-11-39(2)35-42(54)5/h9-37H,1-8H3.
What are the key properties of N-[4-[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-4-methylanilino)phenyl]anilino]phenyl]phenyl]-N,2,4-trimethylaniline?
N-[4-[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-4-methylanilino)phenyl]anilino]phenyl]phenyl]-N,2,4-trimethylaniline has a molecular weight of 768.06 g/mol, XLogP of 15.89, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-4-methylanilino)phenyl]anilino]phenyl]phenyl]-N,2,4-trimethylaniline is sourced from PubChem (CID 23594446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).