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

C38H50F6N2Si2 — CID 11039797

IUPAC3-N,4-N-bis[4-(trifluoromethyl)phenyl]-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine
SMILESCC(C)[Si](C#CC(=N\c1ccc(C(F)(F)F)cc1)/C(C#C[Si](C(C)C)(C(C)C)C(C)C)=N/c1ccc(C(F)(F)F)cc1)(C(C)C)C(C)C
InChIInChI=1S/C38H50F6N2Si2/c1-25(2)47(26(3)4,27(5)6)23-21-35(45-33-17-13-31(14-18-33)37(39,40)41)36(22-24-48(28(7)8,29(9)10)30(11)12)46-34-19-15-32(16-20-34)38(42,43)44/h13-20,25-30H,1-12H3/b45-35+,46-36+
InChIKeyYVFGMMWBMLIVDH-HZOSDRPUSA-N
MW704.99 g/mol
LogP13.01
Rot. Bonds9

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

3-N,4-N-bis[4-(trifluoromethyl)phenyl]-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine (PubChem CID 11039797) has the molecular formula C38H50F6N2Si2 and a molecular weight of 704.99 g/mol. Its IUPAC name is 3-N,4-N-bis[4-(trifluoromethyl)phenyl]-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine.

Molecular Properties

Compound Name3-N,4-N-bis[4-(trifluoromethyl)phenyl]-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine
PubChem CID11039797
Molecular FormulaC38H50F6N2Si2
Molecular Weight704.99 g/mol
Exact Mass704.34
IUPAC Name3-N,4-N-bis[4-(trifluoromethyl)phenyl]-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine
SMILESCC(C)[Si](C#CC(=N\c1ccc(C(F)(F)F)cc1)/C(C#C[Si](C(C)C)(C(C)C)C(C)C)=N/c1ccc(C(F)(F)F)cc1)(C(C)C)C(C)C
InChIInChI=1S/C38H50F6N2Si2/c1-25(2)47(26(3)4,27(5)6)23-21-35(45-33-17-13-31(14-18-33)37(39,40)41)36(22-24-48(28(7)8,29(9)10)30(11)12)46-34-19-15-32(16-20-34)38(42,43)44/h13-20,25-30H,1-12H3/b45-35+,46-36+
InChIKeyYVFGMMWBMLIVDH-HZOSDRPUSA-N
XLogP13.01
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.99
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-N,4-N-bis[4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine (CID 11039797) is 3-N,4-N-bis[4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine is CC(C)[Si](C#CC(=N\c1ccc(C(F)(F)F)cc1)/C(C#C[Si](C(C)C)(C(C)C)C(C)C)=N/c1ccc(C(F)(F)F)cc1)(C(C)C)C(C)C.
What is the InChIKey of 3-N,4-N-bis[4-(trifluoromethyl)phenyl]-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine?
The InChIKey is YVFGMMWBMLIVDH-HZOSDRPUSA-N. The full InChI is InChI=1S/C38H50F6N2Si2/c1-25(2)47(26(3)4,27(5)6)23-21-35(45-33-17-13-31(14-18-33)37(39,40)41)36(22-24-48(28(7)8,29(9)10)30(11)12)46-34-19-15-32(16-20-34)38(42,43)44/h13-20,25-30H,1-12H3/b45-35+,46-36+.
What are the key properties of 3-N,4-N-bis[4-(trifluoromethyl)phenyl]-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine?
3-N,4-N-bis[4-(trifluoromethyl)phenyl]-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine has a molecular weight of 704.99 g/mol, XLogP of 13.01, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,4-N-bis[4-(trifluoromethyl)phenyl]-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine is sourced from PubChem (CID 11039797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).