1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-phenylphenyl)-5-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine

C57H51F3N2 — CID 90097413

IUPAC1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-phenylphenyl)-5-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc(-c3cccc(C(F)(F)F)c3)cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C57H51F3N2/c1-55(2,3)46-24-32-51(33-25-46)61(49-28-20-42(21-29-49)40-14-9-7-10-15-40)53-37-45(44-18-13-19-48(36-44)57(58,59)60)38-54(39-53)62(52-34-26-47(27-35-52)56(4,5)6)50-30-22-43(23-31-50)41-16-11-8-12-17-41/h7-39H,1-6H3
InChIKeyAEFLFWKHWAQSDV-UHFFFAOYSA-N
MW821.04 g/mol
LogP17.24
Rot. Bonds9

About 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-phenylphenyl)-5-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine

1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-phenylphenyl)-5-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine (PubChem CID 90097413) has the molecular formula C57H51F3N2 and a molecular weight of 821.04 g/mol. Its IUPAC name is 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-phenylphenyl)-5-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-phenylphenyl)-5-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine
PubChem CID90097413
Molecular FormulaC57H51F3N2
Molecular Weight821.04 g/mol
Exact Mass820.40
IUPAC Name1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-phenylphenyl)-5-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc(-c3cccc(C(F)(F)F)c3)cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C57H51F3N2/c1-55(2,3)46-24-32-51(33-25-46)61(49-28-20-42(21-29-49)40-14-9-7-10-15-40)53-37-45(44-18-13-19-48(36-44)57(58,59)60)38-54(39-53)62(52-34-26-47(27-35-52)56(4,5)6)50-30-22-43(23-31-50)41-16-11-8-12-17-41/h7-39H,1-6H3
InChIKeyAEFLFWKHWAQSDV-UHFFFAOYSA-N
XLogP17.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.04
LogP ≤ 517.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine
CID 90097412
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine
CID 142084157
N-[4-[4-(N-[4-(3,5-diphenylphenyl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline;3,5-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-[4-(3-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-(4-phenyl-N-[4-(3-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 161155086
N-(4-tert-butylphenyl)-3-[3-(N-(4-tert-butylphenyl)-4-phenylanilino)-5-methoxyphenyl]-5-methoxy-N-(4-phenylphenyl)aniline
CID 90097424
tert-butylbenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-(4-phenylphenyl)benzene;1-tert-butyl-4-(3-phenylphenyl)benzene;1-tert-butyl-4-(4-phenylphenyl)benzene;1,4-ditert-butylbenzene
CID 162095144
N,N-diphenylaniline;N,4-diphenyl-N-(4-phenylphenyl)aniline;ethane;3-phenyl-N,N-bis(3-phenylphenyl)aniline;4-phenyl-N,N-bis(4-phenylphenyl)aniline;N,N,4-triphenylaniline;N,3,5-triphenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 159185873
N,N-bis(4-methylphenyl)-3,5-bis(3-phenylphenyl)aniline
CID 170047291
1-tert-butyl-3-(4-tert-butylphenyl)benzene
CID 12682933
3-tert-butyl-N-(4-methylphenyl)-N-(4-phenylphenyl)aniline
CID 176854873
5-tert-butyl-1-N,3-N-bis[4-(3,5-diphenylphenyl)-3,5-diphenylphenyl]-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 171445880
N,N-diphenyl-3-[3-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline;N,N-diphenyl-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline;ethane
CID 159114076
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

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-phenylphenyl)-5-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine?
The IUPAC name of 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-phenylphenyl)-5-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine (CID 90097413) is 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-phenylphenyl)-5-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-phenylphenyl)-5-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-phenylphenyl)-5-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine is CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc(-c3cccc(C(F)(F)F)c3)cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(C)C)cc3)c2)cc1.
What is the InChIKey of 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-phenylphenyl)-5-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine?
The InChIKey is AEFLFWKHWAQSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51F3N2/c1-55(2,3)46-24-32-51(33-25-46)61(49-28-20-42(21-29-49)40-14-9-7-10-15-40)53-37-45(44-18-13-19-48(36-44)57(58,59)60)38-54(39-53)62(52-34-26-47(27-35-52)56(4,5)6)50-30-22-43(23-31-50)41-16-11-8-12-17-41/h7-39H,1-6H3.
What are the key properties of 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-phenylphenyl)-5-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine?
1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-phenylphenyl)-5-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine has a molecular weight of 821.04 g/mol, XLogP of 17.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-phenylphenyl)-5-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 90097413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).