(2E,8E)-2,3,8,9-tetrakis[2-tri(propan-2-yl)silylethynyl]deca-2,8-dien-4,6-diynedinitrile

C54H84N2Si4 — CID 101198619

IUPAC(2E,8E)-2,3,8,9-tetrakis[2-tri(propan-2-yl)silylethynyl]deca-2,8-dien-4,6-diynedinitrile
SMILESCC(C)[Si](C#C/C(C#N)=C(/C#CC#C/C(C#C[Si](C(C)C)(C(C)C)C(C)C)=C(\C#N)C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C54H84N2Si4/c1-39(2)57(40(3)4,41(5)6)33-29-51(53(37-55)31-35-59(45(13)14,46(15)16)47(17)18)27-25-26-28-52(30-34-58(42(7)8,43(9)10)44(11)12)54(38-56)32-36-60(48(19)20,49(21)22)50(23)24/h39-50H,1-24H3/b53-51+,54-52+
InChIKeyFZKASGMJVATHIP-NQOGYPPHSA-N
MW873.62 g/mol
LogP15.52
Rot. Bonds12

About (2E,8E)-2,3,8,9-tetrakis[2-tri(propan-2-yl)silylethynyl]deca-2,8-dien-4,6-diynedinitrile

(2E,8E)-2,3,8,9-tetrakis[2-tri(propan-2-yl)silylethynyl]deca-2,8-dien-4,6-diynedinitrile (PubChem CID 101198619) has the molecular formula C54H84N2Si4 and a molecular weight of 873.62 g/mol. Its IUPAC name is (2E,8E)-2,3,8,9-tetrakis[2-tri(propan-2-yl)silylethynyl]deca-2,8-dien-4,6-diynedinitrile.

Molecular Properties

Compound Name(2E,8E)-2,3,8,9-tetrakis[2-tri(propan-2-yl)silylethynyl]deca-2,8-dien-4,6-diynedinitrile
PubChem CID101198619
Molecular FormulaC54H84N2Si4
Molecular Weight873.62 g/mol
Exact Mass872.57
IUPAC Name(2E,8E)-2,3,8,9-tetrakis[2-tri(propan-2-yl)silylethynyl]deca-2,8-dien-4,6-diynedinitrile
SMILESCC(C)[Si](C#C/C(C#N)=C(/C#CC#C/C(C#C[Si](C(C)C)(C(C)C)C(C)C)=C(\C#N)C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C54H84N2Si4/c1-39(2)57(40(3)4,41(5)6)33-29-51(53(37-55)31-35-59(45(13)14,46(15)16)47(17)18)27-25-26-28-52(30-34-58(42(7)8,43(9)10)44(11)12)54(38-56)32-36-60(48(19)20,49(21)22)50(23)24/h39-50H,1-24H3/b53-51+,54-52+
InChIKeyFZKASGMJVATHIP-NQOGYPPHSA-N
XLogP15.52
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.62
LogP ≤ 515.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 (2E,8E)-2,3,8,9-tetrakis[2-tri(propan-2-yl)silylethynyl]deca-2,8-dien-4,6-diynedinitrile?
The IUPAC name of (2E,8E)-2,3,8,9-tetrakis[2-tri(propan-2-yl)silylethynyl]deca-2,8-dien-4,6-diynedinitrile (CID 101198619) is (2E,8E)-2,3,8,9-tetrakis[2-tri(propan-2-yl)silylethynyl]deca-2,8-dien-4,6-diynedinitrile.
What is the SMILES notation for (2E,8E)-2,3,8,9-tetrakis[2-tri(propan-2-yl)silylethynyl]deca-2,8-dien-4,6-diynedinitrile?
The canonical SMILES for (2E,8E)-2,3,8,9-tetrakis[2-tri(propan-2-yl)silylethynyl]deca-2,8-dien-4,6-diynedinitrile is CC(C)[Si](C#C/C(C#N)=C(/C#CC#C/C(C#C[Si](C(C)C)(C(C)C)C(C)C)=C(\C#N)C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (2E,8E)-2,3,8,9-tetrakis[2-tri(propan-2-yl)silylethynyl]deca-2,8-dien-4,6-diynedinitrile?
The InChIKey is FZKASGMJVATHIP-NQOGYPPHSA-N. The full InChI is InChI=1S/C54H84N2Si4/c1-39(2)57(40(3)4,41(5)6)33-29-51(53(37-55)31-35-59(45(13)14,46(15)16)47(17)18)27-25-26-28-52(30-34-58(42(7)8,43(9)10)44(11)12)54(38-56)32-36-60(48(19)20,49(21)22)50(23)24/h39-50H,1-24H3/b53-51+,54-52+.
What are the key properties of (2E,8E)-2,3,8,9-tetrakis[2-tri(propan-2-yl)silylethynyl]deca-2,8-dien-4,6-diynedinitrile?
(2E,8E)-2,3,8,9-tetrakis[2-tri(propan-2-yl)silylethynyl]deca-2,8-dien-4,6-diynedinitrile has a molecular weight of 873.62 g/mol, XLogP of 15.52, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,8E)-2,3,8,9-tetrakis[2-tri(propan-2-yl)silylethynyl]deca-2,8-dien-4,6-diynedinitrile is sourced from PubChem (CID 101198619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).