N-(3,4-dimethylphenyl)-N-[4-[3-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]-4-methylhexan-3-yl]phenyl]-3,4-dimethylaniline

C51H58N2 — CID 58133234

IUPACN-(3,4-dimethylphenyl)-N-[4-[3-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]-4-methylhexan-3-yl]phenyl]-3,4-dimethylaniline
SMILESCCC(C)C(CC)(c1ccc(N(c2ccc(C)c(C)c2)c2ccc(C)c(C)c2)cc1)c1ccc(N(c2ccc(C)c(C)c2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C51H58N2/c1-12-42(11)51(13-2,43-18-26-45(27-19-43)52(47-22-14-34(3)38(7)30-47)48-23-15-35(4)39(8)31-48)44-20-28-46(29-21-44)53(49-24-16-36(5)40(9)32-49)50-25-17-37(6)41(10)33-50/h14-33,42H,12-13H2,1-11H3
InChIKeyVHAZUOLPYLCFAM-UHFFFAOYSA-N
MW699.04 g/mol
LogP14.84
Rot. Bonds11

About N-(3,4-dimethylphenyl)-N-[4-[3-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]-4-methylhexan-3-yl]phenyl]-3,4-dimethylaniline

N-(3,4-dimethylphenyl)-N-[4-[3-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]-4-methylhexan-3-yl]phenyl]-3,4-dimethylaniline (PubChem CID 58133234) has the molecular formula C51H58N2 and a molecular weight of 699.04 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N-[4-[3-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]-4-methylhexan-3-yl]phenyl]-3,4-dimethylaniline.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N-[4-[3-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]-4-methylhexan-3-yl]phenyl]-3,4-dimethylaniline
PubChem CID58133234
Molecular FormulaC51H58N2
Molecular Weight699.04 g/mol
Exact Mass698.46
IUPAC NameN-(3,4-dimethylphenyl)-N-[4-[3-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]-4-methylhexan-3-yl]phenyl]-3,4-dimethylaniline
SMILESCCC(C)C(CC)(c1ccc(N(c2ccc(C)c(C)c2)c2ccc(C)c(C)c2)cc1)c1ccc(N(c2ccc(C)c(C)c2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C51H58N2/c1-12-42(11)51(13-2,43-18-26-45(27-19-43)52(47-22-14-34(3)38(7)30-47)48-23-15-35(4)39(8)31-48)44-20-28-46(29-21-44)53(49-24-16-36(5)40(9)32-49)50-25-17-37(6)41(10)33-50/h14-33,42H,12-13H2,1-11H3
InChIKeyVHAZUOLPYLCFAM-UHFFFAOYSA-N
XLogP14.84
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.04
LogP ≤ 514.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-bis(4-tert-butylphenyl)-3,4-dimethylaniline
CID 22630576
N-(3,4-dimethylphenyl)-3,4-dimethyl-N-(4-methylphenyl)aniline;ethane
CID 143481987
4-methyl-N-[4-[3-methyl-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]pentan-2-yl]phenyl]-N-(4-methylphenyl)aniline
CID 58133219
[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]methanol
CID 54528653
4-[3-(3,4-dimethylphenyl)pentan-3-yl]-1,2-dimethylbenzene
CID 58775966
4-[2-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]anilino]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol
CID 20809986
1-N,4-N-bis(3,4-dimethylphenyl)-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 59470459
N-[4-[4-[4-(N-(3,4-dimethylphenyl)anilino)phenyl]phenyl]phenyl]-3,4-dimethyl-N-phenylaniline
CID 137434908
N-[4-(2-aminoethyl)phenyl]-N-(3,4-dimethylphenyl)-3,4-dimethylaniline
CID 22900107
3-(3,4-dimethylphenyl)-2-methylpentan-3-amine
CID 62550637
6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3,4-dimethylphenyl)-3,9-di(propan-2-yl)chrysene-6,12-diamine
CID 59793019
N-[4-[4-(N-(3,4-dimethylphenyl)-4-methylanilino)phenoxy]phenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline
CID 71277268

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-N-[4-[3-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]-4-methylhexan-3-yl]phenyl]-3,4-dimethylaniline?
The IUPAC name of N-(3,4-dimethylphenyl)-N-[4-[3-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]-4-methylhexan-3-yl]phenyl]-3,4-dimethylaniline (CID 58133234) is N-(3,4-dimethylphenyl)-N-[4-[3-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]-4-methylhexan-3-yl]phenyl]-3,4-dimethylaniline.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N-[4-[3-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]-4-methylhexan-3-yl]phenyl]-3,4-dimethylaniline?
The canonical SMILES for N-(3,4-dimethylphenyl)-N-[4-[3-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]-4-methylhexan-3-yl]phenyl]-3,4-dimethylaniline is CCC(C)C(CC)(c1ccc(N(c2ccc(C)c(C)c2)c2ccc(C)c(C)c2)cc1)c1ccc(N(c2ccc(C)c(C)c2)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of N-(3,4-dimethylphenyl)-N-[4-[3-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]-4-methylhexan-3-yl]phenyl]-3,4-dimethylaniline?
The InChIKey is VHAZUOLPYLCFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58N2/c1-12-42(11)51(13-2,43-18-26-45(27-19-43)52(47-22-14-34(3)38(7)30-47)48-23-15-35(4)39(8)31-48)44-20-28-46(29-21-44)53(49-24-16-36(5)40(9)32-49)50-25-17-37(6)41(10)33-50/h14-33,42H,12-13H2,1-11H3.
What are the key properties of N-(3,4-dimethylphenyl)-N-[4-[3-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]-4-methylhexan-3-yl]phenyl]-3,4-dimethylaniline?
N-(3,4-dimethylphenyl)-N-[4-[3-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]-4-methylhexan-3-yl]phenyl]-3,4-dimethylaniline has a molecular weight of 699.04 g/mol, XLogP of 14.84, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N-[4-[3-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]-4-methylhexan-3-yl]phenyl]-3,4-dimethylaniline is sourced from PubChem (CID 58133234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).