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

C50H56N4Si4 — CID 139185438

IUPAC1-N,4-N-bis[2-(2-trimethylsilylethynyl)phenyl]-3,6-bis[[2-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine
SMILESC[Si](C)(C)C#Cc1ccccc1/N=C1\C=C(Nc2ccccc2C#C[Si](C)(C)C)/C(=N/c2ccccc2C#C[Si](C)(C)C)C=C1Nc1ccccc1C#C[Si](C)(C)C
InChIInChI=1S/C50H56N4Si4/c1-55(2,3)33-29-39-21-13-17-25-43(39)51-47-37-49(53-45-27-19-15-23-41(45)31-35-57(7,8)9)50(54-46-28-20-16-24-42(46)32-36-58(10,11)12)38-48(47)52-44-26-18-14-22-40(44)30-34-56(4,5)6/h13-28,37-38,51,54H,1-12H3/b52-48+,53-49+
InChIKeyUCSGIYFRXJWKLQ-WGPZPVKGSA-N
MW825.37 g/mol
LogP12.45
Rot. Bonds6

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

1-N,4-N-bis[2-(2-trimethylsilylethynyl)phenyl]-3,6-bis[[2-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine (PubChem CID 139185438) has the molecular formula C50H56N4Si4 and a molecular weight of 825.37 g/mol. Its IUPAC name is 1-N,4-N-bis[2-(2-trimethylsilylethynyl)phenyl]-3,6-bis[[2-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis[2-(2-trimethylsilylethynyl)phenyl]-3,6-bis[[2-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine
PubChem CID139185438
Molecular FormulaC50H56N4Si4
Molecular Weight825.37 g/mol
Exact Mass824.36
IUPAC Name1-N,4-N-bis[2-(2-trimethylsilylethynyl)phenyl]-3,6-bis[[2-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine
SMILESC[Si](C)(C)C#Cc1ccccc1/N=C1\C=C(Nc2ccccc2C#C[Si](C)(C)C)/C(=N/c2ccccc2C#C[Si](C)(C)C)C=C1Nc1ccccc1C#C[Si](C)(C)C
InChIInChI=1S/C50H56N4Si4/c1-55(2,3)33-29-39-21-13-17-25-43(39)51-47-37-49(53-45-27-19-15-23-41(45)31-35-57(7,8)9)50(54-46-28-20-16-24-42(46)32-36-58(10,11)12)38-48(47)52-44-26-18-14-22-40(44)30-34-56(4,5)6/h13-28,37-38,51,54H,1-12H3/b52-48+,53-49+
InChIKeyUCSGIYFRXJWKLQ-WGPZPVKGSA-N
XLogP12.45
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.37
LogP ≤ 512.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[2-(2-trimethylsilylethynyl)phenyl]-3,6-bis[[2-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine?
The IUPAC name of 1-N,4-N-bis[2-(2-trimethylsilylethynyl)phenyl]-3,6-bis[[2-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine (CID 139185438) is 1-N,4-N-bis[2-(2-trimethylsilylethynyl)phenyl]-3,6-bis[[2-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis[2-(2-trimethylsilylethynyl)phenyl]-3,6-bis[[2-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis[2-(2-trimethylsilylethynyl)phenyl]-3,6-bis[[2-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine is C[Si](C)(C)C#Cc1ccccc1/N=C1\C=C(Nc2ccccc2C#C[Si](C)(C)C)/C(=N/c2ccccc2C#C[Si](C)(C)C)C=C1Nc1ccccc1C#C[Si](C)(C)C.
What is the InChIKey of 1-N,4-N-bis[2-(2-trimethylsilylethynyl)phenyl]-3,6-bis[[2-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine?
The InChIKey is UCSGIYFRXJWKLQ-WGPZPVKGSA-N. The full InChI is InChI=1S/C50H56N4Si4/c1-55(2,3)33-29-39-21-13-17-25-43(39)51-47-37-49(53-45-27-19-15-23-41(45)31-35-57(7,8)9)50(54-46-28-20-16-24-42(46)32-36-58(10,11)12)38-48(47)52-44-26-18-14-22-40(44)30-34-56(4,5)6/h13-28,37-38,51,54H,1-12H3/b52-48+,53-49+.
What are the key properties of 1-N,4-N-bis[2-(2-trimethylsilylethynyl)phenyl]-3,6-bis[[2-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine?
1-N,4-N-bis[2-(2-trimethylsilylethynyl)phenyl]-3,6-bis[[2-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine has a molecular weight of 825.37 g/mol, XLogP of 12.45, 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[2-(2-trimethylsilylethynyl)phenyl]-3,6-bis[[2-(2-trimethylsilylethynyl)phenyl]imino]cyclohexa-1,4-diene-1,4-diamine is sourced from PubChem (CID 139185438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).