1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine

C44H40N4Si2 — CID 139113598

About 1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine

1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine (PubChem CID 139113598) has the molecular formula C44H40N4Si2 and a molecular weight of 681.00 g/mol. Its IUPAC name is 1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine
• PubChem CID: 139113598
• Molecular Formula: C44H40N4Si2
• Molecular Weight: 681.00 g/mol
• Exact Mass: 680.28
• IUPAC Name: 1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine
• SMILES: C#Cc1ccc(NC2=C/C(=N\c3ccc(C#C[Si](C)(C)C)cc3)C(Nc3ccc(C#C)cc3)=C/C2=N\c2ccc(C#C[Si](C)(C)C)cc2)cc1
• InChI: InChI=1S/C44H40N4Si2/c1-9-33-11-19-37(20-12-33)45-41-31-44(48-40-25-17-36(18-26-40)28-30-50(6,7)8)42(46-38-21-13-34(10-2)14-22-38)32-43(41)47-39-23-15-35(16-24-39)27-29-49(3,4)5/h1-2,11-26,31-32,45-46H,3-8H3/b47-43+,48-44+
• InChIKey: LTTLLTGWNHPKMG-FOXIJYENSA-N
• XLogP: 9.96
• TPSA: 48.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.00
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine?

The IUPAC name of 1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine (CID 139113598) is 1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine.

What is the SMILES notation for 1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine?

The canonical SMILES for 1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine is C#Cc1ccc(NC2=C/C(=N\c3ccc(C#C[Si](C)(C)C)cc3)C(Nc3ccc(C#C)cc3)=C/C2=N\c2ccc(C#C[Si](C)(C)C)cc2)cc1.

What is the InChIKey of 1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine?

The InChIKey is LTTLLTGWNHPKMG-FOXIJYENSA-N. The full InChI is InChI=1S/C44H40N4Si2/c1-9-33-11-19-37(20-12-33)45-41-31-44(48-40-25-17-36(18-26-40)28-30-50(6,7)8)42(46-38-21-13-34(10-2)14-22-38)32-43(41)47-39-23-15-35(16-24-39)27-29-49(3,4)5/h1-2,11-26,31-32,45-46H,3-8H3/b47-43+,48-44+.

What are the key properties of 1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine?

1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine has a molecular weight of 681.00 g/mol, XLogP of 9.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine is sourced from PubChem (CID 139113598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).