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

C83H96Br2N2 — CID 177103174

IUPAC1-N,3-N-bis(3-bromophenyl)-1-N,3-N-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5-(2,2-dimethylpropyl)benzene-1,3-diamine
SMILESCC(C)(C)Cc1cc(N(c2cccc(Br)c2)c2c(-c3cccc(C(C)(C)C)c3)cc(C(C)(C)C)cc2-c2cccc(C(C)(C)C)c2)cc(N(c2cccc(Br)c2)c2c(-c3cccc(C(C)(C)C)c3)cc(C(C)(C)C)cc2-c2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C83H96Br2N2/c1-77(2,3)53-54-40-69(86(67-38-26-36-65(84)50-67)75-71(55-28-22-32-59(42-55)78(4,5)6)46-63(82(16,17)18)47-72(75)56-29-23-33-60(43-56)79(7,8)9)52-70(41-54)87(68-39-27-37-66(85)51-68)76-73(57-30-24-34-61(44-57)80(10,11)12)48-64(83(19,20)21)49-74(76)58-31-25-35-62(45-58)81(13,14)15/h22-52H,53H2,1-21H3
InChIKeyUPKZETMTYIFHEZ-UHFFFAOYSA-N
MW1281.50 g/mol
LogP26.19
Rot. Bonds11

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

1-N,3-N-bis(3-bromophenyl)-1-N,3-N-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5-(2,2-dimethylpropyl)benzene-1,3-diamine (PubChem CID 177103174) has the molecular formula C83H96Br2N2 and a molecular weight of 1281.50 g/mol. Its IUPAC name is 1-N,3-N-bis(3-bromophenyl)-1-N,3-N-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5-(2,2-dimethylpropyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis(3-bromophenyl)-1-N,3-N-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5-(2,2-dimethylpropyl)benzene-1,3-diamine
PubChem CID177103174
Molecular FormulaC83H96Br2N2
Molecular Weight1281.50 g/mol
Exact Mass1278.59
IUPAC Name1-N,3-N-bis(3-bromophenyl)-1-N,3-N-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5-(2,2-dimethylpropyl)benzene-1,3-diamine
SMILESCC(C)(C)Cc1cc(N(c2cccc(Br)c2)c2c(-c3cccc(C(C)(C)C)c3)cc(C(C)(C)C)cc2-c2cccc(C(C)(C)C)c2)cc(N(c2cccc(Br)c2)c2c(-c3cccc(C(C)(C)C)c3)cc(C(C)(C)C)cc2-c2cccc(C(C)(C)C)c2)c1
InChIInChI=1S/C83H96Br2N2/c1-77(2,3)53-54-40-69(86(67-38-26-36-65(84)50-67)75-71(55-28-22-32-59(42-55)78(4,5)6)46-63(82(16,17)18)47-72(75)56-29-23-33-60(43-56)79(7,8)9)52-70(41-54)87(68-39-27-37-66(85)51-68)76-73(57-30-24-34-61(44-57)80(10,11)12)48-64(83(19,20)21)49-74(76)58-31-25-35-62(45-58)81(13,14)15/h22-52H,53H2,1-21H3
InChIKeyUPKZETMTYIFHEZ-UHFFFAOYSA-N
XLogP26.19
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001281.50
LogP ≤ 526.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N-(3-tert-butylphenyl)-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 177082488
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-diphenylphenyl)benzene-1,3-diamine
CID 171423457
N-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline
CID 171607316
5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N,3-N-bis(3-tert-butyl-4-phenylphenyl)benzene-1,3-diamine
CID 176815118
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
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
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
5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N-(2,6-diphenylphenyl)benzene-1,3-diamine
CID 176815115
1,2-bis(3-tert-butylphenyl)benzene
CID 164767999
4-tert-butyl-N-(3-tert-butylphenyl)-N-(3-chlorophenyl)-2-[3-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]phenyl]-6-phenylaniline
CID 177107569
5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-3-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-N-(3,5-diphenylphenyl)-1-N-(9,9'-spirobi[fluorene]-3-yl)benzene-1,3-diamine
CID 169076673
16,17-bis(4-tert-butylphenyl)-N-[3-(2,2-dimethylpropyl)phenyl]-N-(2-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine
CID 166031952

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(3-bromophenyl)-1-N,3-N-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5-(2,2-dimethylpropyl)benzene-1,3-diamine?
The IUPAC name of 1-N,3-N-bis(3-bromophenyl)-1-N,3-N-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5-(2,2-dimethylpropyl)benzene-1,3-diamine (CID 177103174) is 1-N,3-N-bis(3-bromophenyl)-1-N,3-N-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5-(2,2-dimethylpropyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis(3-bromophenyl)-1-N,3-N-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5-(2,2-dimethylpropyl)benzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis(3-bromophenyl)-1-N,3-N-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5-(2,2-dimethylpropyl)benzene-1,3-diamine is CC(C)(C)Cc1cc(N(c2cccc(Br)c2)c2c(-c3cccc(C(C)(C)C)c3)cc(C(C)(C)C)cc2-c2cccc(C(C)(C)C)c2)cc(N(c2cccc(Br)c2)c2c(-c3cccc(C(C)(C)C)c3)cc(C(C)(C)C)cc2-c2cccc(C(C)(C)C)c2)c1.
What is the InChIKey of 1-N,3-N-bis(3-bromophenyl)-1-N,3-N-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5-(2,2-dimethylpropyl)benzene-1,3-diamine?
The InChIKey is UPKZETMTYIFHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H96Br2N2/c1-77(2,3)53-54-40-69(86(67-38-26-36-65(84)50-67)75-71(55-28-22-32-59(42-55)78(4,5)6)46-63(82(16,17)18)47-72(75)56-29-23-33-60(43-56)79(7,8)9)52-70(41-54)87(68-39-27-37-66(85)51-68)76-73(57-30-24-34-61(44-57)80(10,11)12)48-64(83(19,20)21)49-74(76)58-31-25-35-62(45-58)81(13,14)15/h22-52H,53H2,1-21H3.
What are the key properties of 1-N,3-N-bis(3-bromophenyl)-1-N,3-N-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5-(2,2-dimethylpropyl)benzene-1,3-diamine?
1-N,3-N-bis(3-bromophenyl)-1-N,3-N-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5-(2,2-dimethylpropyl)benzene-1,3-diamine has a molecular weight of 1281.50 g/mol, XLogP of 26.19, 11 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(3-bromophenyl)-1-N,3-N-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5-(2,2-dimethylpropyl)benzene-1,3-diamine is sourced from PubChem (CID 177103174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).