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

C100H122Cl2N2 — CID 172503610

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

1-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-3-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-1-N,3-N-bis(3-chlorophenyl)-5-(3,5-ditert-butylphenyl)benzene-1,3-diamine (PubChem CID 172503610) has the molecular formula C100H122Cl2N2 and a molecular weight of 1441.11 g/mol. Its IUPAC name is 1-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-3-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-1-N,3-N-bis(3-chlorophenyl)-5-(3,5-ditert-butylphenyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-3-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-1-N,3-N-bis(3-chlorophenyl)-5-(3,5-ditert-butylphenyl)benzene-1,3-diamine
• PubChem CID: 172503610
• Molecular Formula: C100H122Cl2N2
• Molecular Weight: 1441.11 g/mol
• Exact Mass: 1439.01
• IUPAC Name: 1-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-3-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-1-N,3-N-bis(3-chlorophenyl)-5-(3,5-ditert-butylphenyl)benzene-1,3-diamine
• SMILES: [2H]c1c([2H])c(C(C)(C)C)c(-c2c([2H])c(C(C)(C)C)c([2H])c(-c3c([2H])c([2H])c(C(C)(C)C)c([2H])c3[2H])c2N(c2cccc(Cl)c2)c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(N(c3cccc(Cl)c3)c3c(-c4c([2H])c([2H])c(C(C)(C)C)c([2H])c4[2H])c([2H])c(C(C)(C)C)c([2H])c3-c3c([2H])c([2H])c(C(C)(C)C)c([2H])c3C(C)(C)C)c2)c(C(C)(C)C)c1[2H]
• InChI: InChI=1S/C100H122Cl2N2/c1-91(2,3)67-44-40-63(41-45-67)81-55-72(96(16,17)18)57-83(80-49-48-69(93(7,8)9)59-87(80)100(28,29)30)89(81)103(76-36-31-34-74(101)60-76)78-52-66(65-50-70(94(10,11)12)54-71(51-65)95(13,14)15)53-79(62-78)104(77-37-32-35-75(102)61-77)90-82(64-42-46-68(47-43-64)92(4,5)6)56-73(97(19,20)21)58-84(90)88-85(98(22,23)24)38-33-39-86(88)99(25,26)27/h31-62H,1-30H3/i33D,38D,39D,40D,41D,42D,43D,44D,45D,46D,47D,48D,49D,55D,56D,57D,58D,59D
• InChIKey: SDZYVIFNFPZNMM-AXWHAPQJSA-N
• XLogP: 31.24
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1441.11
LogP ≤ 5	31.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-3-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-1-N,3-N-bis(3-chlorophenyl)-5-(3,5-ditert-butylphenyl)benzene-1,3-diamine?

The IUPAC name of 1-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-3-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-1-N,3-N-bis(3-chlorophenyl)-5-(3,5-ditert-butylphenyl)benzene-1,3-diamine (CID 172503610) is 1-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-3-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-1-N,3-N-bis(3-chlorophenyl)-5-(3,5-ditert-butylphenyl)benzene-1,3-diamine.

What is the SMILES notation for 1-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-3-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-1-N,3-N-bis(3-chlorophenyl)-5-(3,5-ditert-butylphenyl)benzene-1,3-diamine?

The canonical SMILES for 1-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-3-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-1-N,3-N-bis(3-chlorophenyl)-5-(3,5-ditert-butylphenyl)benzene-1,3-diamine is [2H]c1c([2H])c(C(C)(C)C)c(-c2c([2H])c(C(C)(C)C)c([2H])c(-c3c([2H])c([2H])c(C(C)(C)C)c([2H])c3[2H])c2N(c2cccc(Cl)c2)c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(N(c3cccc(Cl)c3)c3c(-c4c([2H])c([2H])c(C(C)(C)C)c([2H])c4[2H])c([2H])c(C(C)(C)C)c([2H])c3-c3c([2H])c([2H])c(C(C)(C)C)c([2H])c3C(C)(C)C)c2)c(C(C)(C)C)c1[2H].

What is the InChIKey of 1-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-3-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-1-N,3-N-bis(3-chlorophenyl)-5-(3,5-ditert-butylphenyl)benzene-1,3-diamine?

The InChIKey is SDZYVIFNFPZNMM-AXWHAPQJSA-N. The full InChI is InChI=1S/C100H122Cl2N2/c1-91(2,3)67-44-40-63(41-45-67)81-55-72(96(16,17)18)57-83(80-49-48-69(93(7,8)9)59-87(80)100(28,29)30)89(81)103(76-36-31-34-74(101)60-76)78-52-66(65-50-70(94(10,11)12)54-71(51-65)95(13,14)15)53-79(62-78)104(77-37-32-35-75(102)61-77)90-82(64-42-46-68(47-43-64)92(4,5)6)56-73(97(19,20)21)58-84(90)88-85(98(22,23)24)38-33-39-86(88)99(25,26)27/h31-62H,1-30H3/i33D,38D,39D,40D,41D,42D,43D,44D,45D,46D,47D,48D,49D,55D,56D,57D,58D,59D.

What are the key properties of 1-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-3-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-1-N,3-N-bis(3-chlorophenyl)-5-(3,5-ditert-butylphenyl)benzene-1,3-diamine?

1-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-3-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-1-N,3-N-bis(3-chlorophenyl)-5-(3,5-ditert-butylphenyl)benzene-1,3-diamine has a molecular weight of 1441.11 g/mol, XLogP of 31.24, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-3-N-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-1-N,3-N-bis(3-chlorophenyl)-5-(3,5-ditert-butylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 172503610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).