1-N,3-N,5-N-tris(4-tert-butylphenyl)-1-N,3-N,5-N-tris(4-methylphenyl)benzene-1,3,5-triamine

C57H63N3 — CID 22900171

IUPAC1-N,3-N,5-N-tris(4-tert-butylphenyl)-1-N,3-N,5-N-tris(4-methylphenyl)benzene-1,3,5-triamine
SMILESCc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N(c3ccc(C)cc3)c3ccc(C(C)(C)C)cc3)cc(N(c3ccc(C)cc3)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C57H63N3/c1-40-13-25-46(26-14-40)58(49-31-19-43(20-32-49)55(4,5)6)52-37-53(59(47-27-15-41(2)16-28-47)50-33-21-44(22-34-50)56(7,8)9)39-54(38-52)60(48-29-17-42(3)18-30-48)51-35-23-45(24-36-51)57(10,11)12/h13-39H,1-12H3
InChIKeyDYTSYFSKYZTKAN-UHFFFAOYSA-N
MW790.15 g/mol
LogP16.91
Rot. Bonds9

About 1-N,3-N,5-N-tris(4-tert-butylphenyl)-1-N,3-N,5-N-tris(4-methylphenyl)benzene-1,3,5-triamine

1-N,3-N,5-N-tris(4-tert-butylphenyl)-1-N,3-N,5-N-tris(4-methylphenyl)benzene-1,3,5-triamine (PubChem CID 22900171) has the molecular formula C57H63N3 and a molecular weight of 790.15 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris(4-tert-butylphenyl)-1-N,3-N,5-N-tris(4-methylphenyl)benzene-1,3,5-triamine.

Molecular Properties

Compound Name1-N,3-N,5-N-tris(4-tert-butylphenyl)-1-N,3-N,5-N-tris(4-methylphenyl)benzene-1,3,5-triamine
PubChem CID22900171
Molecular FormulaC57H63N3
Molecular Weight790.15 g/mol
Exact Mass789.50
IUPAC Name1-N,3-N,5-N-tris(4-tert-butylphenyl)-1-N,3-N,5-N-tris(4-methylphenyl)benzene-1,3,5-triamine
SMILESCc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N(c3ccc(C)cc3)c3ccc(C(C)(C)C)cc3)cc(N(c3ccc(C)cc3)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C57H63N3/c1-40-13-25-46(26-14-40)58(49-31-19-43(20-32-49)55(4,5)6)52-37-53(59(47-27-15-41(2)16-28-47)50-33-21-44(22-34-50)56(7,8)9)39-54(38-52)60(48-29-17-42(3)18-30-48)51-35-23-45(24-36-51)57(10,11)12/h13-39H,1-12H3
InChIKeyDYTSYFSKYZTKAN-UHFFFAOYSA-N
XLogP16.91
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.15
LogP ≤ 516.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 134368456
N-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]-4-methylaniline
CID 134425789
N,N-bis(4-tert-butylphenyl)-4-methylaniline;4-tert-butyl-N,N-bis(4-tert-butylphenyl)aniline;1-tert-butyl-3,5-dimethylbenzene;N-(4-tert-butylphenyl)-4-methyl-N-(4-methylphenyl)aniline;1,3-ditert-butyl-5-methylbenzene;1,3,5-tritert-butylbenzene
CID 165070173
4-N-tert-butyl-1-N-(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 134426365
4-N-(4-tert-butyl-2-methylphenyl)-1-N-(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 143059806
N-(4-tert-butylphenyl)-N-(4-ethylphenyl)-4-methylaniline
CID 142034446
3,5-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenol
CID 171750673
1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine
CID 90097412
2-N,6-N-bis(4-tert-butylphenyl)-2-N,6-N-bis(4-methylphenyl)-4,8-diphenylnaphthalene-2,6-diamine
CID 121383915
1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 167072947
1-tert-butyl-4-methylbenzene
CID 163486601
3,5-dibromo-N,N-bis(4-tert-butylphenyl)-4-methylaniline
CID 58501498

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris(4-tert-butylphenyl)-1-N,3-N,5-N-tris(4-methylphenyl)benzene-1,3,5-triamine?
The IUPAC name of 1-N,3-N,5-N-tris(4-tert-butylphenyl)-1-N,3-N,5-N-tris(4-methylphenyl)benzene-1,3,5-triamine (CID 22900171) is 1-N,3-N,5-N-tris(4-tert-butylphenyl)-1-N,3-N,5-N-tris(4-methylphenyl)benzene-1,3,5-triamine.
What is the SMILES notation for 1-N,3-N,5-N-tris(4-tert-butylphenyl)-1-N,3-N,5-N-tris(4-methylphenyl)benzene-1,3,5-triamine?
The canonical SMILES for 1-N,3-N,5-N-tris(4-tert-butylphenyl)-1-N,3-N,5-N-tris(4-methylphenyl)benzene-1,3,5-triamine is Cc1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N(c3ccc(C)cc3)c3ccc(C(C)(C)C)cc3)cc(N(c3ccc(C)cc3)c3ccc(C(C)(C)C)cc3)c2)cc1.
What is the InChIKey of 1-N,3-N,5-N-tris(4-tert-butylphenyl)-1-N,3-N,5-N-tris(4-methylphenyl)benzene-1,3,5-triamine?
The InChIKey is DYTSYFSKYZTKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H63N3/c1-40-13-25-46(26-14-40)58(49-31-19-43(20-32-49)55(4,5)6)52-37-53(59(47-27-15-41(2)16-28-47)50-33-21-44(22-34-50)56(7,8)9)39-54(38-52)60(48-29-17-42(3)18-30-48)51-35-23-45(24-36-51)57(10,11)12/h13-39H,1-12H3.
What are the key properties of 1-N,3-N,5-N-tris(4-tert-butylphenyl)-1-N,3-N,5-N-tris(4-methylphenyl)benzene-1,3,5-triamine?
1-N,3-N,5-N-tris(4-tert-butylphenyl)-1-N,3-N,5-N-tris(4-methylphenyl)benzene-1,3,5-triamine has a molecular weight of 790.15 g/mol, XLogP of 16.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris(4-tert-butylphenyl)-1-N,3-N,5-N-tris(4-methylphenyl)benzene-1,3,5-triamine is sourced from PubChem (CID 22900171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).