1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imino]cyclohexa-1,4-diene-1,4-diamine

C56H64N4Si2 — CID 139113599

IUPAC1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imino]cyclohexa-1,4-diene-1,4-diamine
SMILESC#Cc1ccc(NC2=C/C(=N\c3ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc3)C(Nc3ccc(C#C)cc3)=C/C2=N\c2ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2)cc1
InChIInChI=1S/C56H64N4Si2/c1-15-45-17-25-49(26-18-45)57-53-37-56(60-52-31-23-48(24-32-52)34-36-62(42(9)10,43(11)12)44(13)14)54(58-50-27-19-46(16-2)20-28-50)38-55(53)59-51-29-21-47(22-30-51)33-35-61(39(3)4,40(5)6)41(7)8/h1-2,17-32,37-44,57-58H,3-14H3/b59-55+,60-56+
InChIKeyLPJLVBGGSKVLLP-JVTILALASA-N
MW849.33 g/mol
LogP14.64
Rot. Bonds12

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

1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imino]cyclohexa-1,4-diene-1,4-diamine (PubChem CID 139113599) has the molecular formula C56H64N4Si2 and a molecular weight of 849.33 g/mol. Its IUPAC name is 1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imino]cyclohexa-1,4-diene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imino]cyclohexa-1,4-diene-1,4-diamine
PubChem CID139113599
Molecular FormulaC56H64N4Si2
Molecular Weight849.33 g/mol
Exact Mass848.47
IUPAC Name1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imino]cyclohexa-1,4-diene-1,4-diamine
SMILESC#Cc1ccc(NC2=C/C(=N\c3ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc3)C(Nc3ccc(C#C)cc3)=C/C2=N\c2ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2)cc1
InChIInChI=1S/C56H64N4Si2/c1-15-45-17-25-49(26-18-45)57-53-37-56(60-52-31-23-48(24-32-52)34-36-62(42(9)10,43(11)12)44(13)14)54(58-50-27-19-46(16-2)20-28-50)38-55(53)59-51-29-21-47(22-30-51)33-35-61(39(3)4,40(5)6)41(7)8/h1-2,17-32,37-44,57-58H,3-14H3/b59-55+,60-56+
InChIKeyLPJLVBGGSKVLLP-JVTILALASA-N
XLogP14.64
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.33
LogP ≤ 514.64
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'}

Analyze 1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imino]cyclohexa-1,4-diene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-[2-tri(propan-2-yl)silylethynyl]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-tri(propan-2-yl)silylethynyl]phenyl]imino]cyclohexa-1,4-diene-1,4-diamine (CID 139113599) is 1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-[2-tri(propan-2-yl)silylethynyl]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-tri(propan-2-yl)silylethynyl]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-tri(propan-2-yl)silylethynyl]phenyl]imino]cyclohexa-1,4-diene-1,4-diamine is C#Cc1ccc(NC2=C/C(=N\c3ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc3)C(Nc3ccc(C#C)cc3)=C/C2=N\c2ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2)cc1.
What is the InChIKey of 1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imino]cyclohexa-1,4-diene-1,4-diamine?
The InChIKey is LPJLVBGGSKVLLP-JVTILALASA-N. The full InChI is InChI=1S/C56H64N4Si2/c1-15-45-17-25-49(26-18-45)57-53-37-56(60-52-31-23-48(24-32-52)34-36-62(42(9)10,43(11)12)44(13)14)54(58-50-27-19-46(16-2)20-28-50)38-55(53)59-51-29-21-47(22-30-51)33-35-61(39(3)4,40(5)6)41(7)8/h1-2,17-32,37-44,57-58H,3-14H3/b59-55+,60-56+.
What are the key properties of 1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imino]cyclohexa-1,4-diene-1,4-diamine?
1-N,4-N-bis(4-ethynylphenyl)-3,6-bis[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imino]cyclohexa-1,4-diene-1,4-diamine has a molecular weight of 849.33 g/mol, XLogP of 14.64, 12 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-tri(propan-2-yl)silylethynyl]phenyl]imino]cyclohexa-1,4-diene-1,4-diamine is sourced from PubChem (CID 139113599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).