N-(4-tert-butylphenyl)-N-[4-[2,3-dimethyl-3-(3-phenylphenyl)butan-2-yl]phenyl]-2-phenylaniline

C46H47N — CID 134313575

IUPACN-(4-tert-butylphenyl)-N-[4-[2,3-dimethyl-3-(3-phenylphenyl)butan-2-yl]phenyl]-2-phenylaniline
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C(C)(C)c3cccc(-c4ccccc4)c3)cc2)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C46H47N/c1-44(2,3)37-25-29-40(30-26-37)47(43-24-15-14-23-42(43)35-19-12-9-13-20-35)41-31-27-38(28-32-41)45(4,5)46(6,7)39-22-16-21-36(33-39)34-17-10-8-11-18-34/h8-33H,1-7H3
InChIKeyDKGRXXMVGLYKJA-UHFFFAOYSA-N
MW613.89 g/mol
LogP13.04
Rot. Bonds8

About N-(4-tert-butylphenyl)-N-[4-[2,3-dimethyl-3-(3-phenylphenyl)butan-2-yl]phenyl]-2-phenylaniline

N-(4-tert-butylphenyl)-N-[4-[2,3-dimethyl-3-(3-phenylphenyl)butan-2-yl]phenyl]-2-phenylaniline (PubChem CID 134313575) has the molecular formula C46H47N and a molecular weight of 613.89 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[4-[2,3-dimethyl-3-(3-phenylphenyl)butan-2-yl]phenyl]-2-phenylaniline.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[4-[2,3-dimethyl-3-(3-phenylphenyl)butan-2-yl]phenyl]-2-phenylaniline
PubChem CID134313575
Molecular FormulaC46H47N
Molecular Weight613.89 g/mol
Exact Mass613.37
IUPAC NameN-(4-tert-butylphenyl)-N-[4-[2,3-dimethyl-3-(3-phenylphenyl)butan-2-yl]phenyl]-2-phenylaniline
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C(C)(C)c3cccc(-c4ccccc4)c3)cc2)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C46H47N/c1-44(2,3)37-25-29-40(30-26-37)47(43-24-15-14-23-42(43)35-19-12-9-13-20-35)41-31-27-38(28-32-41)45(4,5)46(6,7)39-22-16-21-36(33-39)34-17-10-8-11-18-34/h8-33H,1-7H3
InChIKeyDKGRXXMVGLYKJA-UHFFFAOYSA-N
XLogP13.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.89
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

16-(4-tert-butylphenyl)-N-phenyl-N-(2-phenylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032691
1-N-(4-tert-butylphenyl)-1-N-methyl-2-N,2-N-diphenylbenzene-1,2-diamine;1-N-methyl-2-N,2-N-diphenyl-1-N-(2-phenylphenyl)benzene-1,2-diamine;1-N-methyl-2-N,2-N-diphenyl-1-N-(3-phenylphenyl)benzene-1,2-diamine;1-N-methyl-2-N,2-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,2-diamine
CID 160529888
2-(4-tert-butylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)aniline
CID 170288786
5-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)-N-(2,6-diphenylphenyl)anilino]phenyl]-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 166011294
N-(4-tert-butylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170288466
N-(4-tert-butylphenyl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 164529165
2-phenyl-N-(3-phenylphenyl)-N-[4-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 118924577
2-bromo-1-N,3-N-bis(4-tert-butylphenyl)-5-methyl-1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine
CID 154973153
N-[2-(3,5-ditert-butylphenyl)phenyl]-2-(8-phenylnaphthalen-1-yl)-N-(4-phenylphenyl)aniline
CID 170288404
7-N-[2-(4-tert-butylphenyl)phenyl]-7-N-phenyl-17-N-(2-phenylphenyl)-17-N-(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753229
2-phenyl-N-(4-phenylphenyl)-N-[4-[2-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline
CID 121387002
2-phenyl-N,N-bis(3-phenylphenyl)aniline;4-(4-phenylphenyl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline;2-phenyl-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline
CID 157451830

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[4-[2,3-dimethyl-3-(3-phenylphenyl)butan-2-yl]phenyl]-2-phenylaniline?
The IUPAC name of N-(4-tert-butylphenyl)-N-[4-[2,3-dimethyl-3-(3-phenylphenyl)butan-2-yl]phenyl]-2-phenylaniline (CID 134313575) is N-(4-tert-butylphenyl)-N-[4-[2,3-dimethyl-3-(3-phenylphenyl)butan-2-yl]phenyl]-2-phenylaniline.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[4-[2,3-dimethyl-3-(3-phenylphenyl)butan-2-yl]phenyl]-2-phenylaniline?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[4-[2,3-dimethyl-3-(3-phenylphenyl)butan-2-yl]phenyl]-2-phenylaniline is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C(C)(C)c3cccc(-c4ccccc4)c3)cc2)c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[4-[2,3-dimethyl-3-(3-phenylphenyl)butan-2-yl]phenyl]-2-phenylaniline?
The InChIKey is DKGRXXMVGLYKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47N/c1-44(2,3)37-25-29-40(30-26-37)47(43-24-15-14-23-42(43)35-19-12-9-13-20-35)41-31-27-38(28-32-41)45(4,5)46(6,7)39-22-16-21-36(33-39)34-17-10-8-11-18-34/h8-33H,1-7H3.
What are the key properties of N-(4-tert-butylphenyl)-N-[4-[2,3-dimethyl-3-(3-phenylphenyl)butan-2-yl]phenyl]-2-phenylaniline?
N-(4-tert-butylphenyl)-N-[4-[2,3-dimethyl-3-(3-phenylphenyl)butan-2-yl]phenyl]-2-phenylaniline has a molecular weight of 613.89 g/mol, XLogP of 13.04, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[4-[2,3-dimethyl-3-(3-phenylphenyl)butan-2-yl]phenyl]-2-phenylaniline is sourced from PubChem (CID 134313575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).