2-[4,5-bis[4-[2-tri(propan-2-yl)silylethynyl]anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imidazole-4,5-diamine

C74H104N8Si4 — CID 101194984

IUPAC2-[4,5-bis[4-[2-tri(propan-2-yl)silylethynyl]anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imidazole-4,5-diamine
SMILESCC(C)[Si](C#Cc1ccc(NC2=NC(=C3N=C(Nc4ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc4)C(Nc4ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc4)=N3)N=C2Nc2ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2)cc1)(C(C)C)C(C)C
InChIInChI=1S/C74H104N8Si4/c1-49(2)83(50(3)4,51(5)6)45-41-61-25-33-65(34-26-61)75-69-70(76-66-35-27-62(28-36-66)42-46-84(52(7)8,53(9)10)54(11)12)80-73(79-69)74-81-71(77-67-37-29-63(30-38-67)43-47-85(55(13)14,56(15)16)57(17)18)72(82-74)78-68-39-31-64(32-40-68)44-48-86(58(19)20,59(21)22)60(23)24/h25-40,49-60H,1-24H3,(H,75,79)(H,76,80)(H,77,81)(H,78,82)
InChIKeyKJSJXAOSTQSXQJ-UHFFFAOYSA-N
MW1218.05 g/mol
LogP20.46
Rot. Bonds16

About 2-[4,5-bis[4-[2-tri(propan-2-yl)silylethynyl]anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imidazole-4,5-diamine

2-[4,5-bis[4-[2-tri(propan-2-yl)silylethynyl]anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imidazole-4,5-diamine (PubChem CID 101194984) has the molecular formula C74H104N8Si4 and a molecular weight of 1218.05 g/mol. Its IUPAC name is 2-[4,5-bis[4-[2-tri(propan-2-yl)silylethynyl]anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imidazole-4,5-diamine.

Molecular Properties

Compound Name2-[4,5-bis[4-[2-tri(propan-2-yl)silylethynyl]anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imidazole-4,5-diamine
PubChem CID101194984
Molecular FormulaC74H104N8Si4
Molecular Weight1218.05 g/mol
Exact Mass1216.75
IUPAC Name2-[4,5-bis[4-[2-tri(propan-2-yl)silylethynyl]anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imidazole-4,5-diamine
SMILESCC(C)[Si](C#Cc1ccc(NC2=NC(=C3N=C(Nc4ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc4)C(Nc4ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc4)=N3)N=C2Nc2ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2)cc1)(C(C)C)C(C)C
InChIInChI=1S/C74H104N8Si4/c1-49(2)83(50(3)4,51(5)6)45-41-61-25-33-65(34-26-61)75-69-70(76-66-35-27-62(28-36-66)42-46-84(52(7)8,53(9)10)54(11)12)80-73(79-69)74-81-71(77-67-37-29-63(30-38-67)43-47-85(55(13)14,56(15)16)57(17)18)72(82-74)78-68-39-31-64(32-40-68)44-48-86(58(19)20,59(21)22)60(23)24/h25-40,49-60H,1-24H3,(H,75,79)(H,76,80)(H,77,81)(H,78,82)
InChIKeyKJSJXAOSTQSXQJ-UHFFFAOYSA-N
XLogP20.46
TPSA97.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001218.05
LogP ≤ 520.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis[4-[2-tri(propan-2-yl)silylethynyl]anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imidazole-4,5-diamine?
The IUPAC name of 2-[4,5-bis[4-[2-tri(propan-2-yl)silylethynyl]anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imidazole-4,5-diamine (CID 101194984) is 2-[4,5-bis[4-[2-tri(propan-2-yl)silylethynyl]anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imidazole-4,5-diamine.
What is the SMILES notation for 2-[4,5-bis[4-[2-tri(propan-2-yl)silylethynyl]anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imidazole-4,5-diamine?
The canonical SMILES for 2-[4,5-bis[4-[2-tri(propan-2-yl)silylethynyl]anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imidazole-4,5-diamine is CC(C)[Si](C#Cc1ccc(NC2=NC(=C3N=C(Nc4ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc4)C(Nc4ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc4)=N3)N=C2Nc2ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2)cc1)(C(C)C)C(C)C.
What is the InChIKey of 2-[4,5-bis[4-[2-tri(propan-2-yl)silylethynyl]anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imidazole-4,5-diamine?
The InChIKey is KJSJXAOSTQSXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H104N8Si4/c1-49(2)83(50(3)4,51(5)6)45-41-61-25-33-65(34-26-61)75-69-70(76-66-35-27-62(28-36-66)42-46-84(52(7)8,53(9)10)54(11)12)80-73(79-69)74-81-71(77-67-37-29-63(30-38-67)43-47-85(55(13)14,56(15)16)57(17)18)72(82-74)78-68-39-31-64(32-40-68)44-48-86(58(19)20,59(21)22)60(23)24/h25-40,49-60H,1-24H3,(H,75,79)(H,76,80)(H,77,81)(H,78,82).
What are the key properties of 2-[4,5-bis[4-[2-tri(propan-2-yl)silylethynyl]anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imidazole-4,5-diamine?
2-[4,5-bis[4-[2-tri(propan-2-yl)silylethynyl]anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imidazole-4,5-diamine has a molecular weight of 1218.05 g/mol, XLogP of 20.46, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis[4-[2-tri(propan-2-yl)silylethynyl]anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-[2-tri(propan-2-yl)silylethynyl]phenyl]imidazole-4,5-diamine is sourced from PubChem (CID 101194984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).