5-tert-butyl-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine

C58H64N2 — CID 156546852

IUPAC5-tert-butyl-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc(C(C)(C)C)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C58H64N2/c1-55(2,3)44-25-33-49(34-26-44)59(48-31-23-42(24-32-48)41-19-15-13-16-20-41)52-39-47(58(10,11)12)40-53(54(52)43-21-17-14-18-22-43)60(50-35-27-45(28-36-50)56(4,5)6)51-37-29-46(30-38-51)57(7,8)9/h13-40H,1-12H3
InChIKeyPXLSFWMVJLVURB-UHFFFAOYSA-N
MW789.16 g/mol
LogP17.15
Rot. Bonds8

About 5-tert-butyl-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine

5-tert-butyl-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 156546852) has the molecular formula C58H64N2 and a molecular weight of 789.16 g/mol. Its IUPAC name is 5-tert-butyl-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-tert-butyl-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
PubChem CID156546852
Molecular FormulaC58H64N2
Molecular Weight789.16 g/mol
Exact Mass788.51
IUPAC Name5-tert-butyl-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc(C(C)(C)C)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C58H64N2/c1-55(2,3)44-25-33-49(34-26-44)59(48-31-23-42(24-32-48)41-19-15-13-16-20-41)52-39-47(58(10,11)12)40-53(54(52)43-21-17-14-18-22-43)60(50-35-27-45(28-36-50)56(4,5)6)51-37-29-46(30-38-51)57(7,8)9/h13-40H,1-12H3
InChIKeyPXLSFWMVJLVURB-UHFFFAOYSA-N
XLogP17.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.16
LogP ≤ 517.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-tert-butyl-1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-naphthalen-2-yl-2-(3-phenylphenyl)benzene-1,3-diamine
CID 156546870
1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine
CID 90097412
6-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine
CID 59133377
4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 59221775
1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
CID 140865930
N-[4-[4-[4-[N-(4-tert-butylphenyl)-4-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-[4-[4-[4-[N-naphthalen-1-yl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 159251897
N-(4-tert-butylphenyl)-N-methyl-4-phenylaniline
CID 70891344
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
4-phenyl-N-(4-phenylphenyl)-N-[4-[tris[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]methyl]phenyl]aniline
CID 90076806
4-tert-butyl-N,N-diphenylaniline
CID 11312667
5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis(4-phenylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010517
9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 153487448

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
The IUPAC name of 5-tert-butyl-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine (CID 156546852) is 5-tert-butyl-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 5-tert-butyl-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 5-tert-butyl-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine is CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc(C(C)(C)C)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2-c2ccccc2)cc1.
What is the InChIKey of 5-tert-butyl-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
The InChIKey is PXLSFWMVJLVURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64N2/c1-55(2,3)44-25-33-49(34-26-44)59(48-31-23-42(24-32-48)41-19-15-13-16-20-41)52-39-47(58(10,11)12)40-53(54(52)43-21-17-14-18-22-43)60(50-35-27-45(28-36-50)56(4,5)6)51-37-29-46(30-38-51)57(7,8)9/h13-40H,1-12H3.
What are the key properties of 5-tert-butyl-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
5-tert-butyl-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 789.16 g/mol, XLogP of 17.15, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 156546852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).