4-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)phenyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline

C44H44N2 — CID 71095331

IUPAC4-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)phenyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline
SMILESCCC(C)(C)c1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(C(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H44N2/c1-6-44(4,5)37-23-31-43(32-24-37)46(39-15-11-8-12-16-39)42-29-21-36(22-30-42)35-19-27-41(28-20-35)45(38-13-9-7-10-14-38)40-25-17-34(18-26-40)33(2)3/h7-33H,6H2,1-5H3
InChIKeyXIHOIEDNTWXZEU-UHFFFAOYSA-N
MW600.85 g/mol
LogP13.10
Rot. Bonds10

About 4-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)phenyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline

4-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)phenyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline (PubChem CID 71095331) has the molecular formula C44H44N2 and a molecular weight of 600.85 g/mol. Its IUPAC name is 4-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)phenyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline.

Molecular Properties

Compound Name4-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)phenyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline
PubChem CID71095331
Molecular FormulaC44H44N2
Molecular Weight600.85 g/mol
Exact Mass600.35
IUPAC Name4-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)phenyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline
SMILESCCC(C)(C)c1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(C(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H44N2/c1-6-44(4,5)37-23-31-43(32-24-37)46(39-15-11-8-12-16-39)42-29-21-36(22-30-42)35-19-27-41(28-20-35)45(38-13-9-7-10-14-38)40-25-17-34(18-26-40)33(2)3/h7-33H,6H2,1-5H3
InChIKeyXIHOIEDNTWXZEU-UHFFFAOYSA-N
XLogP13.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.85
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,4-N-bis[4-(2-methylbutan-2-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 143918142
3-ethenyl-N-[4-(2-methylbutan-2-yl)phenyl]-N-(4-propan-2-ylphenyl)aniline
CID 89294487
4-N-(4-tert-butylphenyl)-1-N,1-N,4-N-tris(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 172537053
4-[4-(N-(4-hexan-3-ylphenyl)anilino)phenyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline
CID 71125003
9-N,10-N-bis[4-(2-methylbutan-2-yl)phenyl]-9-N,10-N-diphenylanthracene-9,10-diamine
CID 134483225
3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline
CID 121295792
2-[4-(2-methylbutan-2-yl)phenyl]-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 71080848
4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-[4-[2-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]propan-2-yl]phenyl]aniline
CID 158713141
N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 122451349
1-N,3-N-bis(4-methylphenyl)-5-phenyl-1-N,3-N-bis(4-propan-2-ylphenyl)benzene-1,3-diamine
CID 22900262
4-tert-butyl-N,N-diphenylaniline
CID 11312667
N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline;ethane
CID 143515973

Frequently Asked Questions

What is the IUPAC name of 4-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)phenyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline?
The IUPAC name of 4-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)phenyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline (CID 71095331) is 4-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)phenyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline.
What is the SMILES notation for 4-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)phenyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline?
The canonical SMILES for 4-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)phenyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline is CCC(C)(C)c1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(C(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)phenyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline?
The InChIKey is XIHOIEDNTWXZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N2/c1-6-44(4,5)37-23-31-43(32-24-37)46(39-15-11-8-12-16-39)42-29-21-36(22-30-42)35-19-27-41(28-20-35)45(38-13-9-7-10-14-38)40-25-17-34(18-26-40)33(2)3/h7-33H,6H2,1-5H3.
What are the key properties of 4-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)phenyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline?
4-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)phenyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline has a molecular weight of 600.85 g/mol, XLogP of 13.10, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)phenyl]-N-phenyl-N-(4-propan-2-ylphenyl)aniline is sourced from PubChem (CID 71095331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).