2-[4-[(E)-4-(2-thiophen-2-ylethynyl)-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile

C50H56N2SSi2 — CID 12966090

IUPAC2-[4-[(E)-4-(2-thiophen-2-ylethynyl)-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile
SMILESCC(C)[Si](C#C/C(C#Cc1ccc(C2=CC3=CC=CC=CC3C2(C#N)C#N)cc1)=C(\C#Cc1cccs1)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C50H56N2SSi2/c1-36(2)54(37(3)4,38(5)6)31-28-43(44(26-27-47-18-16-30-53-47)29-32-55(39(7)8,40(9)10)41(11)12)23-20-42-21-24-45(25-22-42)49-33-46-17-14-13-15-19-48(46)50(49,34-51)35-52/h13-19,21-22,24-25,30,33,36-41,48H,1-12H3/b44-43+
InChIKeyALQYPSRYJGVOEN-VGFSZAGXSA-N
MW773.25 g/mol
LogP12.99
Rot. Bonds7

About 2-[4-[(E)-4-(2-thiophen-2-ylethynyl)-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile

2-[4-[(E)-4-(2-thiophen-2-ylethynyl)-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile (PubChem CID 12966090) has the molecular formula C50H56N2SSi2 and a molecular weight of 773.25 g/mol. Its IUPAC name is 2-[4-[(E)-4-(2-thiophen-2-ylethynyl)-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile.

Molecular Properties

Compound Name2-[4-[(E)-4-(2-thiophen-2-ylethynyl)-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile
PubChem CID12966090
Molecular FormulaC50H56N2SSi2
Molecular Weight773.25 g/mol
Exact Mass772.37
IUPAC Name2-[4-[(E)-4-(2-thiophen-2-ylethynyl)-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile
SMILESCC(C)[Si](C#C/C(C#Cc1ccc(C2=CC3=CC=CC=CC3C2(C#N)C#N)cc1)=C(\C#Cc1cccs1)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C50H56N2SSi2/c1-36(2)54(37(3)4,38(5)6)31-28-43(44(26-27-47-18-16-30-53-47)29-32-55(39(7)8,40(9)10)41(11)12)23-20-42-21-24-45(25-22-42)49-33-46-17-14-13-15-19-48(46)50(49,34-51)35-52/h13-19,21-22,24-25,30,33,36-41,48H,1-12H3/b44-43+
InChIKeyALQYPSRYJGVOEN-VGFSZAGXSA-N
XLogP12.99
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.25
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(E)-4-(2-thiophen-2-ylethynyl)-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile?
The IUPAC name of 2-[4-[(E)-4-(2-thiophen-2-ylethynyl)-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile (CID 12966090) is 2-[4-[(E)-4-(2-thiophen-2-ylethynyl)-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile.
What is the SMILES notation for 2-[4-[(E)-4-(2-thiophen-2-ylethynyl)-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile?
The canonical SMILES for 2-[4-[(E)-4-(2-thiophen-2-ylethynyl)-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile is CC(C)[Si](C#C/C(C#Cc1ccc(C2=CC3=CC=CC=CC3C2(C#N)C#N)cc1)=C(\C#Cc1cccs1)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 2-[4-[(E)-4-(2-thiophen-2-ylethynyl)-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile?
The InChIKey is ALQYPSRYJGVOEN-VGFSZAGXSA-N. The full InChI is InChI=1S/C50H56N2SSi2/c1-36(2)54(37(3)4,38(5)6)31-28-43(44(26-27-47-18-16-30-53-47)29-32-55(39(7)8,40(9)10)41(11)12)23-20-42-21-24-45(25-22-42)49-33-46-17-14-13-15-19-48(46)50(49,34-51)35-52/h13-19,21-22,24-25,30,33,36-41,48H,1-12H3/b44-43+.
What are the key properties of 2-[4-[(E)-4-(2-thiophen-2-ylethynyl)-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile?
2-[4-[(E)-4-(2-thiophen-2-ylethynyl)-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile has a molecular weight of 773.25 g/mol, XLogP of 12.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-4-(2-thiophen-2-ylethynyl)-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile is sourced from PubChem (CID 12966090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).