3-N,4-N-bis(4-methoxyphenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine

C38H56N2O2Si2 — CID 15417782

About 3-N,4-N-bis(4-methoxyphenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine

3-N,4-N-bis(4-methoxyphenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine (PubChem CID 15417782) has the molecular formula C38H56N2O2Si2 and a molecular weight of 629.05 g/mol. Its IUPAC name is 3-N,4-N-bis(4-methoxyphenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine.

Molecular Properties

• Compound Name: 3-N,4-N-bis(4-methoxyphenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine
• PubChem CID: 15417782
• Molecular Formula: C38H56N2O2Si2
• Molecular Weight: 629.05 g/mol
• Exact Mass: 628.39
• IUPAC Name: 3-N,4-N-bis(4-methoxyphenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine
• SMILES: COc1ccc(/N=C(C#C[Si](C(C)C)(C(C)C)C(C)C)/C(C#C[Si](C(C)C)(C(C)C)C(C)C)=N/c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C38H56N2O2Si2/c1-27(2)43(28(3)4,29(5)6)25-23-37(39-33-15-19-35(41-13)20-16-33)38(40-34-17-21-36(42-14)22-18-34)24-26-44(30(7)8,31(9)10)32(11)12/h15-22,27-32H,1-14H3/b39-37+,40-38+
• InChIKey: RMXDWYJNKUGFTN-HVMBLDELSA-N
• XLogP: 10.99
• TPSA: 43.18 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.05
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', '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 3-N,4-N-bis(4-methoxyphenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine?

The IUPAC name of 3-N,4-N-bis(4-methoxyphenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine (CID 15417782) is 3-N,4-N-bis(4-methoxyphenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine.

What is the SMILES notation for 3-N,4-N-bis(4-methoxyphenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine?

The canonical SMILES for 3-N,4-N-bis(4-methoxyphenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine is COc1ccc(/N=C(C#C[Si](C(C)C)(C(C)C)C(C)C)/C(C#C[Si](C(C)C)(C(C)C)C(C)C)=N/c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-N,4-N-bis(4-methoxyphenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine?

The InChIKey is RMXDWYJNKUGFTN-HVMBLDELSA-N. The full InChI is InChI=1S/C38H56N2O2Si2/c1-27(2)43(28(3)4,29(5)6)25-23-37(39-33-15-19-35(41-13)20-16-33)38(40-34-17-21-36(42-14)22-18-34)24-26-44(30(7)8,31(9)10)32(11)12/h15-22,27-32H,1-14H3/b39-37+,40-38+.

What are the key properties of 3-N,4-N-bis(4-methoxyphenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine?

3-N,4-N-bis(4-methoxyphenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine has a molecular weight of 629.05 g/mol, XLogP of 10.99, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,4-N-bis(4-methoxyphenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine is sourced from PubChem (CID 15417782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).