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

C82H94Br2N2 — CID 171423598

IUPAC1-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
SMILES[2H]c1c([2H])c(Br)c([2H])c(N(c2cc(N(c3c(-c4ccc(C(C)(C)C)cc4)cc(C(C)(C)C)cc3-c3ccc(C(C)(C)C)cc3)c3c([2H])c([2H])c([2H])c(Br)c3[2H])cc(C(C)(C)C)c2)c2c(-c3ccc(C(C)(C)C)cc3)cc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)cc2)c1[2H]
InChIInChI=1S/C82H94Br2N2/c1-76(2,3)57-36-28-53(29-37-57)70-46-62(81(16,17)18)47-71(54-30-38-58(39-31-54)77(4,5)6)74(70)85(66-26-22-24-64(83)50-66)68-44-61(80(13,14)15)45-69(52-68)86(67-27-23-25-65(84)51-67)75-72(55-32-40-59(41-33-55)78(7,8)9)48-63(82(19,20)21)49-73(75)56-34-42-60(43-35-56)79(10,11)12/h22-52H,1-21H3/i22D,23D,24D,25D,26D,27D,50D,51D
InChIKeyRFYMJQCSNYPCHT-QQJVZZPISA-N
MW1275.52 g/mol
LogP25.90
Rot. Bonds10

About 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

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 (PubChem CID 171423598) has the molecular formula C82H94Br2N2 and a molecular weight of 1275.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID171423598
Molecular FormulaC82H94Br2N2
Molecular Weight1275.52 g/mol
Exact Mass1272.63
IUPAC Name1-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
SMILES[2H]c1c([2H])c(Br)c([2H])c(N(c2cc(N(c3c(-c4ccc(C(C)(C)C)cc4)cc(C(C)(C)C)cc3-c3ccc(C(C)(C)C)cc3)c3c([2H])c([2H])c([2H])c(Br)c3[2H])cc(C(C)(C)C)c2)c2c(-c3ccc(C(C)(C)C)cc3)cc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)cc2)c1[2H]
InChIInChI=1S/C82H94Br2N2/c1-76(2,3)57-36-28-53(29-37-57)70-46-62(81(16,17)18)47-71(54-30-38-58(39-31-54)77(4,5)6)74(70)85(66-26-22-24-64(83)50-66)68-44-61(80(13,14)15)45-69(52-68)86(67-27-23-25-65(84)51-67)75-72(55-32-40-59(41-33-55)78(7,8)9)48-63(82(19,20)21)49-73(75)56-34-42-60(43-35-56)79(10,11)12/h22-52H,1-21H3/i22D,23D,24D,25D,26D,27D,50D,51D
InChIKeyRFYMJQCSNYPCHT-QQJVZZPISA-N
XLogP25.90
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001275.52
LogP ≤ 525.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
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
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
5-tert-butyl-3-N-(4-tert-butyl-2,6-diphenylphenyl)-1-N-dibenzofuran-1-yl-3-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,3-diamine
CID 176825364
N-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline
CID 171607316
1-N,3-N-bis[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 169282157
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
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
5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-1-N-(4-tert-butyl-2,6-diphenylphenyl)-1-N-[4-(3,5-diphenylphenyl)phenyl]-3-N-[3-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)phenyl]benzene-1,3-diamine
CID 177078383
5-tert-butyl-3-N-(4-tert-butylphenyl)-1-N-(5,5-dimethyl-4,6-dihydrocyclopenta[b]furan-3-yl)-3-N-(4-methyl-2,6-diphenylphenyl)-1-N-(2,3,4,5,6-pentadeuteriophenyl)benzene-1,3-diamine
CID 164708465
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
N-(3-bromo-5-tert-butylphenyl)-2,4-diphenyl-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 177067483

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c(Br)c([2H])c(N(c2cc(N(c3c(-c4ccc(C(C)(C)C)cc4)cc(C(C)(C)C)cc3-c3ccc(C(C)(C)C)cc3)c3c([2H])c([2H])c([2H])c(Br)c3[2H])cc(C(C)(C)C)c2)c2c(-c3ccc(C(C)(C)C)cc3)cc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)cc2)c1[2H].
What is the InChIKey of 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?
The InChIKey is RFYMJQCSNYPCHT-QQJVZZPISA-N. The full InChI is InChI=1S/C82H94Br2N2/c1-76(2,3)57-36-28-53(29-37-57)70-46-62(81(16,17)18)47-71(54-30-38-58(39-31-54)77(4,5)6)74(70)85(66-26-22-24-64(83)50-66)68-44-61(80(13,14)15)45-69(52-68)86(67-27-23-25-65(84)51-67)75-72(55-32-40-59(41-33-55)78(7,8)9)48-63(82(19,20)21)49-73(75)56-34-42-60(43-35-56)79(10,11)12/h22-52H,1-21H3/i22D,23D,24D,25D,26D,27D,50D,51D.
What are the key properties of 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?
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 has a molecular weight of 1275.52 g/mol, XLogP of 25.90, 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(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 is sourced from PubChem (CID 171423598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).