3-tert-butyl-N-[4-[4-(N-tert-butyl-4-methylanilino)phenoxy]phenyl]-N-(4-methylphenyl)aniline

C40H44N2O — CID 130458100

IUPAC3-tert-butyl-N-[4-[4-(N-tert-butyl-4-methylanilino)phenoxy]phenyl]-N-(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(Oc3ccc(N(c4ccc(C)cc4)C(C)(C)C)cc3)cc2)c2cccc(C(C)(C)C)c2)cc1
InChIInChI=1S/C40H44N2O/c1-29-12-16-32(17-13-29)41(36-11-9-10-31(28-36)39(3,4)5)33-20-24-37(25-21-33)43-38-26-22-35(23-27-38)42(40(6,7)8)34-18-14-30(2)15-19-34/h9-28H,1-8H3
InChIKeyMJCDDBBSTKGEPQ-UHFFFAOYSA-N
MW568.81 g/mol
LogP11.80
Rot. Bonds7

About 3-tert-butyl-N-[4-[4-(N-tert-butyl-4-methylanilino)phenoxy]phenyl]-N-(4-methylphenyl)aniline

3-tert-butyl-N-[4-[4-(N-tert-butyl-4-methylanilino)phenoxy]phenyl]-N-(4-methylphenyl)aniline (PubChem CID 130458100) has the molecular formula C40H44N2O and a molecular weight of 568.81 g/mol. Its IUPAC name is 3-tert-butyl-N-[4-[4-(N-tert-butyl-4-methylanilino)phenoxy]phenyl]-N-(4-methylphenyl)aniline.

Molecular Properties

Compound Name3-tert-butyl-N-[4-[4-(N-tert-butyl-4-methylanilino)phenoxy]phenyl]-N-(4-methylphenyl)aniline
PubChem CID130458100
Molecular FormulaC40H44N2O
Molecular Weight568.81 g/mol
Exact Mass568.35
IUPAC Name3-tert-butyl-N-[4-[4-(N-tert-butyl-4-methylanilino)phenoxy]phenyl]-N-(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(Oc3ccc(N(c4ccc(C)cc4)C(C)(C)C)cc3)cc2)c2cccc(C(C)(C)C)c2)cc1
InChIInChI=1S/C40H44N2O/c1-29-12-16-32(17-13-29)41(36-11-9-10-31(28-36)39(3,4)5)33-20-24-37(25-21-33)43-38-26-22-35(23-27-38)42(40(6,7)8)34-18-14-30(2)15-19-34/h9-28H,1-8H3
InChIKeyMJCDDBBSTKGEPQ-UHFFFAOYSA-N
XLogP11.80
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.81
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-N-(4-methylphenyl)-N-(4-phenylphenyl)aniline
CID 176854873
4-N-tert-butyl-1-N-(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 134426365
2-[4-[4-(N-tert-butyl-4-methoxyanilino)-N-(3-tert-butylphenyl)anilino]phenyl]acetaldehyde
CID 134426039
N-[4-(4-methylphenyl)phenyl]-N-phenyl-3-[4-(N-phenylanilino)phenoxy]aniline
CID 71009566
4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]phenyl]-N-(4-methylphenyl)aniline
CID 54118518
N-[4-[4-(N-(3,4-dimethylphenyl)-4-methylanilino)phenoxy]phenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline
CID 71277268
N,N-bis(4-tert-butylphenyl)-3-methylaniline
CID 139326638
N-[4-[4-(N-methylanilino)phenoxy]phenyl]-4-(4-methylphenyl)-N-phenylaniline
CID 23593163
3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 59866528
3-methoxy-N-(3-methoxyphenyl)-N-(4-methylphenyl)aniline
CID 23399554
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 134368456
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine
CID 142084157

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[4-[4-(N-tert-butyl-4-methylanilino)phenoxy]phenyl]-N-(4-methylphenyl)aniline?
The IUPAC name of 3-tert-butyl-N-[4-[4-(N-tert-butyl-4-methylanilino)phenoxy]phenyl]-N-(4-methylphenyl)aniline (CID 130458100) is 3-tert-butyl-N-[4-[4-(N-tert-butyl-4-methylanilino)phenoxy]phenyl]-N-(4-methylphenyl)aniline.
What is the SMILES notation for 3-tert-butyl-N-[4-[4-(N-tert-butyl-4-methylanilino)phenoxy]phenyl]-N-(4-methylphenyl)aniline?
The canonical SMILES for 3-tert-butyl-N-[4-[4-(N-tert-butyl-4-methylanilino)phenoxy]phenyl]-N-(4-methylphenyl)aniline is Cc1ccc(N(c2ccc(Oc3ccc(N(c4ccc(C)cc4)C(C)(C)C)cc3)cc2)c2cccc(C(C)(C)C)c2)cc1.
What is the InChIKey of 3-tert-butyl-N-[4-[4-(N-tert-butyl-4-methylanilino)phenoxy]phenyl]-N-(4-methylphenyl)aniline?
The InChIKey is MJCDDBBSTKGEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2O/c1-29-12-16-32(17-13-29)41(36-11-9-10-31(28-36)39(3,4)5)33-20-24-37(25-21-33)43-38-26-22-35(23-27-38)42(40(6,7)8)34-18-14-30(2)15-19-34/h9-28H,1-8H3.
What are the key properties of 3-tert-butyl-N-[4-[4-(N-tert-butyl-4-methylanilino)phenoxy]phenyl]-N-(4-methylphenyl)aniline?
3-tert-butyl-N-[4-[4-(N-tert-butyl-4-methylanilino)phenoxy]phenyl]-N-(4-methylphenyl)aniline has a molecular weight of 568.81 g/mol, XLogP of 11.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[4-[4-(N-tert-butyl-4-methylanilino)phenoxy]phenyl]-N-(4-methylphenyl)aniline is sourced from PubChem (CID 130458100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).