1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N-(4-bromophenyl)-5-tert-butyl-3-N-(3-chlorophenyl)benzene-1,3-diamine

C74H78BrClN2 — CID 176873695

IUPAC1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N-(4-bromophenyl)-5-tert-butyl-3-N-(3-chlorophenyl)benzene-1,3-diamine
SMILESCC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N(c2ccc(Br)cc2)c2cc(N(c3cccc(Cl)c3)c3c(-c4ccc(C(C)(C)C)cc4)cccc3-c3ccc(C(C)(C)C)cc3)cc(C(C)(C)C)c2)cc1
InChIInChI=1S/C74H78BrClN2/c1-70(2,3)53-33-25-49(26-34-53)64-21-17-22-65(50-27-35-54(36-28-50)71(4,5)6)68(64)77(60-43-41-58(75)42-44-60)62-45-57(74(13,14)15)46-63(48-62)78(61-20-16-19-59(76)47-61)69-66(51-29-37-55(38-30-51)72(7,8)9)23-18-24-67(69)52-31-39-56(40-32-52)73(10,11)12/h16-48H,1-15H3
InChIKeySYKQDOFGQOAYPG-UHFFFAOYSA-N
MW1110.81 g/mol
LogP23.20
Rot. Bonds10

About 1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N-(4-bromophenyl)-5-tert-butyl-3-N-(3-chlorophenyl)benzene-1,3-diamine

1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N-(4-bromophenyl)-5-tert-butyl-3-N-(3-chlorophenyl)benzene-1,3-diamine (PubChem CID 176873695) has the molecular formula C74H78BrClN2 and a molecular weight of 1110.81 g/mol. Its IUPAC name is 1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N-(4-bromophenyl)-5-tert-butyl-3-N-(3-chlorophenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N-(4-bromophenyl)-5-tert-butyl-3-N-(3-chlorophenyl)benzene-1,3-diamine
PubChem CID176873695
Molecular FormulaC74H78BrClN2
Molecular Weight1110.81 g/mol
Exact Mass1108.50
IUPAC Name1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N-(4-bromophenyl)-5-tert-butyl-3-N-(3-chlorophenyl)benzene-1,3-diamine
SMILESCC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N(c2ccc(Br)cc2)c2cc(N(c3cccc(Cl)c3)c3c(-c4ccc(C(C)(C)C)cc4)cccc3-c3ccc(C(C)(C)C)cc3)cc(C(C)(C)C)c2)cc1
InChIInChI=1S/C74H78BrClN2/c1-70(2,3)53-33-25-49(26-34-53)64-21-17-22-65(50-27-35-54(36-28-50)71(4,5)6)68(64)77(60-43-41-58(75)42-44-60)62-45-57(74(13,14)15)46-63(48-62)78(61-20-16-19-59(76)47-61)69-66(51-29-37-55(38-30-51)72(7,8)9)23-18-24-67(69)52-31-39-56(40-32-52)73(10,11)12/h16-48H,1-15H3
InChIKeySYKQDOFGQOAYPG-UHFFFAOYSA-N
XLogP23.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001110.81
LogP ≤ 523.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N,3-N-bis(4-bromophenyl)-5-cyclohexylbenzene-1,3-diamine
CID 171434162
N-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline
CID 171607316
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
1-N,3-N-bis(3-bromo-2,4,5,6-tetradeuteriophenyl)-5-tert-butyl-1-N,3-N-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]benzene-1,3-diamine
CID 171423598
3-(N-[3-tert-butyl-5-(N-(3-chlorophenyl)anilino)phenyl]anilino)phenol
CID 176828407
3-[3-tert-butyl-5-(3-chlorophenoxy)-N-(2,6-diphenylphenyl)anilino]phenol
CID 176828409
1-N-(4-tert-butyl-2,6-diphenylphenyl)-3-N-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-1-N,3-N-bis(3-chlorophenyl)-5-(3,5-ditert-butylphenyl)benzene-1,3-diamine
CID 176621233
9-N,10-N-bis(4-bromophenyl)-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine
CID 59180638
N-[4-[4-[4-[4-(4-bromo-N-(3-chlorophenyl)anilino)phenyl]-N-(3-chlorophenyl)anilino]phenyl]phenyl]-N-(4-methylphenyl)naphthalen-2-amine
CID 23594463
N-[3-chloro-5-(2,8-ditert-butylbenzo[b][1]benzoborol-5-yl)phenyl]-N,2,6-triphenylaniline
CID 168840441
N-[4-[4-(4-bromo-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-(4-bromophenyl)-2,4,6-trimethylaniline
CID 71105866
2-bromo-5-tert-butyl-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)benzene-1,3-diamine
CID 170723522

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N-(4-bromophenyl)-5-tert-butyl-3-N-(3-chlorophenyl)benzene-1,3-diamine?
The IUPAC name of 1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N-(4-bromophenyl)-5-tert-butyl-3-N-(3-chlorophenyl)benzene-1,3-diamine (CID 176873695) is 1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N-(4-bromophenyl)-5-tert-butyl-3-N-(3-chlorophenyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N-(4-bromophenyl)-5-tert-butyl-3-N-(3-chlorophenyl)benzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N-(4-bromophenyl)-5-tert-butyl-3-N-(3-chlorophenyl)benzene-1,3-diamine is CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N(c2ccc(Br)cc2)c2cc(N(c3cccc(Cl)c3)c3c(-c4ccc(C(C)(C)C)cc4)cccc3-c3ccc(C(C)(C)C)cc3)cc(C(C)(C)C)c2)cc1.
What is the InChIKey of 1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N-(4-bromophenyl)-5-tert-butyl-3-N-(3-chlorophenyl)benzene-1,3-diamine?
The InChIKey is SYKQDOFGQOAYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H78BrClN2/c1-70(2,3)53-33-25-49(26-34-53)64-21-17-22-65(50-27-35-54(36-28-50)71(4,5)6)68(64)77(60-43-41-58(75)42-44-60)62-45-57(74(13,14)15)46-63(48-62)78(61-20-16-19-59(76)47-61)69-66(51-29-37-55(38-30-51)72(7,8)9)23-18-24-67(69)52-31-39-56(40-32-52)73(10,11)12/h16-48H,1-15H3.
What are the key properties of 1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N-(4-bromophenyl)-5-tert-butyl-3-N-(3-chlorophenyl)benzene-1,3-diamine?
1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N-(4-bromophenyl)-5-tert-butyl-3-N-(3-chlorophenyl)benzene-1,3-diamine has a molecular weight of 1110.81 g/mol, XLogP of 23.20, 10 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[2,6-bis(4-tert-butylphenyl)phenyl]-1-N-(4-bromophenyl)-5-tert-butyl-3-N-(3-chlorophenyl)benzene-1,3-diamine is sourced from PubChem (CID 176873695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).