3,6-diimino-2-[2-tri(propan-2-yl)silylethyl]-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine

C28H52N4Si2 — CID 139186517

About 3,6-diimino-2-[2-tri(propan-2-yl)silylethyl]-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine

3,6-diimino-2-[2-tri(propan-2-yl)silylethyl]-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine (PubChem CID 139186517) has the molecular formula C28H52N4Si2 and a molecular weight of 500.92 g/mol. Its IUPAC name is 3,6-diimino-2-[2-tri(propan-2-yl)silylethyl]-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine.

Molecular Properties

• Compound Name: 3,6-diimino-2-[2-tri(propan-2-yl)silylethyl]-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine
• PubChem CID: 139186517
• Molecular Formula: C28H52N4Si2
• Molecular Weight: 500.92 g/mol
• Exact Mass: 500.37
• IUPAC Name: 3,6-diimino-2-[2-tri(propan-2-yl)silylethyl]-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine
• SMILES: [H]/N=C1\C(N)=C(C#C[Si](C(C)C)(C(C)C)C(C)C)/C(=N\[H])C(N)=C1CC[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C28H52N4Si2/c1-17(2)33(18(3)4,19(5)6)15-13-23-25(29)27(31)24(28(32)26(23)30)14-16-34(20(7)8,21(9)10)22(11)12/h17-22,29,32H,13,15,30-31H2,1-12H3/b29-25-,32-28+
• InChIKey: CKHXKTDPTSNNQE-UFEFDASSSA-N
• XLogP: 7.76
• TPSA: 99.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.92
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	4
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 3,6-diimino-2-[2-tri(propan-2-yl)silylethyl]-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine?

The IUPAC name of 3,6-diimino-2-[2-tri(propan-2-yl)silylethyl]-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine (CID 139186517) is 3,6-diimino-2-[2-tri(propan-2-yl)silylethyl]-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine.

What is the SMILES notation for 3,6-diimino-2-[2-tri(propan-2-yl)silylethyl]-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine?

The canonical SMILES for 3,6-diimino-2-[2-tri(propan-2-yl)silylethyl]-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine is [H]/N=C1\C(N)=C(C#C[Si](C(C)C)(C(C)C)C(C)C)/C(=N\[H])C(N)=C1CC[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of 3,6-diimino-2-[2-tri(propan-2-yl)silylethyl]-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine?

The InChIKey is CKHXKTDPTSNNQE-UFEFDASSSA-N. The full InChI is InChI=1S/C28H52N4Si2/c1-17(2)33(18(3)4,19(5)6)15-13-23-25(29)27(31)24(28(32)26(23)30)14-16-34(20(7)8,21(9)10)22(11)12/h17-22,29,32H,13,15,30-31H2,1-12H3/b29-25-,32-28+.

What are the key properties of 3,6-diimino-2-[2-tri(propan-2-yl)silylethyl]-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine?

3,6-diimino-2-[2-tri(propan-2-yl)silylethyl]-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine has a molecular weight of 500.92 g/mol, XLogP of 7.76, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-diimino-2-[2-tri(propan-2-yl)silylethyl]-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine is sourced from PubChem (CID 139186517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).