1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine

C58H64ClN3 — CID 162494576

IUPAC1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine
SMILES[2H]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1N(c1ccc(C(C)(C)C)cc1)c1cc(N(c2ccccc2)c2ccccc2)cc(N(c2ccc(C(C)(C)C)cc2)c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2[2H])c1Cl
InChIInChI=1S/C58H64ClN3/c1-55(2,3)41-23-31-47(32-24-41)61(48-33-25-42(26-34-48)56(4,5)6)52-39-51(60(45-19-15-13-16-20-45)46-21-17-14-18-22-46)40-53(54(52)59)62(49-35-27-43(28-36-49)57(7,8)9)50-37-29-44(30-38-50)58(10,11)12/h13-40H,1-12H3/i23D,24D,27D,28D,31D,32D,35D,36D
InChIKeyQJJWNFISAAASEV-DMGONXQESA-N
MW846.67 g/mol
LogP17.94
Rot. Bonds9

About 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine

1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine (PubChem CID 162494576) has the molecular formula C58H64ClN3 and a molecular weight of 846.67 g/mol. Its IUPAC name is 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine.

Molecular Properties

Compound Name1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine
PubChem CID162494576
Molecular FormulaC58H64ClN3
Molecular Weight846.67 g/mol
Exact Mass845.53
IUPAC Name1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine
SMILES[2H]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1N(c1ccc(C(C)(C)C)cc1)c1cc(N(c2ccccc2)c2ccccc2)cc(N(c2ccc(C(C)(C)C)cc2)c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2[2H])c1Cl
InChIInChI=1S/C58H64ClN3/c1-55(2,3)41-23-31-47(32-24-41)61(48-33-25-42(26-34-48)56(4,5)6)52-39-51(60(45-19-15-13-16-20-45)46-21-17-14-18-22-46)40-53(54(52)59)62(49-35-27-43(28-36-49)57(7,8)9)50-37-29-44(30-38-50)58(10,11)12/h13-40H,1-12H3/i23D,24D,27D,28D,31D,32D,35D,36D
InChIKeyQJJWNFISAAASEV-DMGONXQESA-N
XLogP17.94
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.67
LogP ≤ 517.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
4-tert-butyl-N,N-diphenylaniline
CID 11312667
3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
CID 169041454
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine
CID 176826203
1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-tert-butylphenyl)-2-chlorobenzene-1,3,5-triamine;5,17-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 165097260
3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine
CID 142466948
2-chloro-1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-methylphenyl)benzene-1,3,5-triamine
CID 150854821
1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(1-carbazol-9-yl-9,9-dimethylfluoren-4-yl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 176626904
N-(4-tert-butylphenyl)-9,9,10,10-tetramethyl-N-phenylanthracen-2-amine
CID 167340397
1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 161329962
2,5-dichloro-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 155431854
2-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]-6-N-(4-tert-butylphenyl)-6-N-(4-tert-butyl-2-phenylphenyl)-2-N-phenylpyridine-2,6-diamine
CID 158438160

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine?
The IUPAC name of 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine (CID 162494576) is 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine.
What is the SMILES notation for 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine?
The canonical SMILES for 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine is [2H]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1N(c1ccc(C(C)(C)C)cc1)c1cc(N(c2ccccc2)c2ccccc2)cc(N(c2ccc(C(C)(C)C)cc2)c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2[2H])c1Cl.
What is the InChIKey of 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine?
The InChIKey is QJJWNFISAAASEV-DMGONXQESA-N. The full InChI is InChI=1S/C58H64ClN3/c1-55(2,3)41-23-31-47(32-24-41)61(48-33-25-42(26-34-48)56(4,5)6)52-39-51(60(45-19-15-13-16-20-45)46-21-17-14-18-22-46)40-53(54(52)59)62(49-35-27-43(28-36-49)57(7,8)9)50-37-29-44(30-38-50)58(10,11)12/h13-40H,1-12H3/i23D,24D,27D,28D,31D,32D,35D,36D.
What are the key properties of 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine?
1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine has a molecular weight of 846.67 g/mol, XLogP of 17.94, 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-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2-chloro-5-N,5-N-diphenylbenzene-1,3,5-triamine is sourced from PubChem (CID 162494576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).