5-[[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]methyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine;ethane

C71H70N4 — CID 143925244

About 5-[[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]methyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine;ethane

5-[[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]methyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine;ethane (PubChem CID 143925244) has the molecular formula C71H70N4 and a molecular weight of 979.37 g/mol. Its IUPAC name is 5-[[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]methyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine;ethane.

Molecular Properties

• Compound Name: 5-[[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]methyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine;ethane
• PubChem CID: 143925244
• Molecular Formula: C71H70N4
• Molecular Weight: 979.37 g/mol
• Exact Mass: 978.56
• IUPAC Name: 5-[[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]methyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine;ethane
• SMILES: CC.Cc1cccc(N(c2cccc(C)c2)c2cc(Cc3cc(N(c4cccc(C)c4)c4cccc(C)c4)cc(N(c4cccc(C)c4)c4cccc(C)c4)c3)cc(N(c3cccc(C)c3)c3cccc(C)c3)c2)c1
• InChI: InChI=1S/C69H64N4.C2H6/c1-48-17-9-25-58(33-48)70(59-26-10-18-49(2)34-59)66-42-56(43-67(46-66)71(60-27-11-19-50(3)35-60)61-28-12-20-51(4)36-61)41-57-44-68(72(62-29-13-21-52(5)37-62)63-30-14-22-53(6)38-63)47-69(45-57)73(64-31-15-23-54(7)39-64)65-32-16-24-55(8)40-65;1-2/h9-40,42-47H,41H2,1-8H3;1-2H3
• InChIKey: PUPXYUPQYURQQM-UHFFFAOYSA-N
• XLogP: 20.65
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.37
LogP ≤ 5	20.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]methyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine;ethane?

The IUPAC name of 5-[[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]methyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine;ethane (CID 143925244) is 5-[[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]methyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine;ethane.

What is the SMILES notation for 5-[[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]methyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine;ethane?

The canonical SMILES for 5-[[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]methyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine;ethane is CC.Cc1cccc(N(c2cccc(C)c2)c2cc(Cc3cc(N(c4cccc(C)c4)c4cccc(C)c4)cc(N(c4cccc(C)c4)c4cccc(C)c4)c3)cc(N(c3cccc(C)c3)c3cccc(C)c3)c2)c1.

What is the InChIKey of 5-[[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]methyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine;ethane?

The InChIKey is PUPXYUPQYURQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H64N4.C2H6/c1-48-17-9-25-58(33-48)70(59-26-10-18-49(2)34-59)66-42-56(43-67(46-66)71(60-27-11-19-50(3)35-60)61-28-12-20-51(4)36-61)41-57-44-68(72(62-29-13-21-52(5)37-62)63-30-14-22-53(6)38-63)47-69(45-57)73(64-31-15-23-54(7)39-64)65-32-16-24-55(8)40-65;1-2/h9-40,42-47H,41H2,1-8H3;1-2H3.

What are the key properties of 5-[[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]methyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine;ethane?

5-[[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]methyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine;ethane has a molecular weight of 979.37 g/mol, XLogP of 20.65, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]methyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine;ethane is sourced from PubChem (CID 143925244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).