2-phenyl-8a-[2-tri(propan-2-yl)silylethynyl]azulene-1,1-dicarbonitrile

C29H32N2Si — CID 132918918

IUPAC2-phenyl-8a-[2-tri(propan-2-yl)silylethynyl]azulene-1,1-dicarbonitrile
SMILESCC(C)[Si](C#CC12C=CC=CC=C1C=C(c1ccccc1)C2(C#N)C#N)(C(C)C)C(C)C
InChIInChI=1S/C29H32N2Si/c1-22(2)32(23(3)4,24(5)6)18-17-28-16-12-8-11-15-26(28)19-27(29(28,20-30)21-31)25-13-9-7-10-14-25/h7-16,19,22-24H,1-6H3
InChIKeyUOCKWGCTWVXLSB-UHFFFAOYSA-N
MW436.68 g/mol
LogP7.38
Rot. Bonds4

About 2-phenyl-8a-[2-tri(propan-2-yl)silylethynyl]azulene-1,1-dicarbonitrile

2-phenyl-8a-[2-tri(propan-2-yl)silylethynyl]azulene-1,1-dicarbonitrile (PubChem CID 132918918) has the molecular formula C29H32N2Si and a molecular weight of 436.68 g/mol. Its IUPAC name is 2-phenyl-8a-[2-tri(propan-2-yl)silylethynyl]azulene-1,1-dicarbonitrile.

Molecular Properties

Compound Name2-phenyl-8a-[2-tri(propan-2-yl)silylethynyl]azulene-1,1-dicarbonitrile
PubChem CID132918918
Molecular FormulaC29H32N2Si
Molecular Weight436.68 g/mol
Exact Mass436.23
IUPAC Name2-phenyl-8a-[2-tri(propan-2-yl)silylethynyl]azulene-1,1-dicarbonitrile
SMILESCC(C)[Si](C#CC12C=CC=CC=C1C=C(c1ccccc1)C2(C#N)C#N)(C(C)C)C(C)C
InChIInChI=1S/C29H32N2Si/c1-22(2)32(23(3)4,24(5)6)18-17-28-16-12-8-11-15-26(28)19-27(29(28,20-30)21-31)25-13-9-7-10-14-25/h7-16,19,22-24H,1-6H3
InChIKeyUOCKWGCTWVXLSB-UHFFFAOYSA-N
XLogP7.38
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
7,7-dimethyl-1-phenylcyclohepta-1,3,5-triene
CID 154506078
2-[4-[(E)-4-[2-(4-nitrophenyl)ethynyl]-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 101153190
5-bromo-1-methyl-2-phenylcyclohexa-2,4-diene-1-carbonitrile
CID 172814310
[(Z)-3,4-diphenyl-6-tri(propan-2-yl)silylhex-3-en-1,5-diynyl]-tri(propan-2-yl)silane
CID 100967832
(5,5-dimethylcyclopenta-1,3-dien-1-yl)benzene
CID 140580358
2-[2-methyl-4,5,6,7-tetraphenyl-3-[2-tri(propan-2-yl)silylethynyl]isoindol-1-yl]ethynyl-tri(propan-2-yl)silane
CID 177420706
tri(propan-2-yl)-[2-[4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]silane
CID 11657473
bis(acetonitrile);1,1'-biphenyl
CID 175366291
CID 102573852
CID 102573852
tri(propan-2-yl)-[2-[2-[2-[2-[2-[3-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]ethynyl]phenyl]ethynyl]-3-pyridinyl]ethynyl]silane
CID 56958696
[(E)-5,6-diphenyl-10-tri(propan-2-yl)silyldec-5-en-1,3,7,9-tetraynyl]-tri(propan-2-yl)silane
CID 102473895

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-8a-[2-tri(propan-2-yl)silylethynyl]azulene-1,1-dicarbonitrile?
The IUPAC name of 2-phenyl-8a-[2-tri(propan-2-yl)silylethynyl]azulene-1,1-dicarbonitrile (CID 132918918) is 2-phenyl-8a-[2-tri(propan-2-yl)silylethynyl]azulene-1,1-dicarbonitrile.
What is the SMILES notation for 2-phenyl-8a-[2-tri(propan-2-yl)silylethynyl]azulene-1,1-dicarbonitrile?
The canonical SMILES for 2-phenyl-8a-[2-tri(propan-2-yl)silylethynyl]azulene-1,1-dicarbonitrile is CC(C)[Si](C#CC12C=CC=CC=C1C=C(c1ccccc1)C2(C#N)C#N)(C(C)C)C(C)C.
What is the InChIKey of 2-phenyl-8a-[2-tri(propan-2-yl)silylethynyl]azulene-1,1-dicarbonitrile?
The InChIKey is UOCKWGCTWVXLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2Si/c1-22(2)32(23(3)4,24(5)6)18-17-28-16-12-8-11-15-26(28)19-27(29(28,20-30)21-31)25-13-9-7-10-14-25/h7-16,19,22-24H,1-6H3.
What are the key properties of 2-phenyl-8a-[2-tri(propan-2-yl)silylethynyl]azulene-1,1-dicarbonitrile?
2-phenyl-8a-[2-tri(propan-2-yl)silylethynyl]azulene-1,1-dicarbonitrile has a molecular weight of 436.68 g/mol, XLogP of 7.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-8a-[2-tri(propan-2-yl)silylethynyl]azulene-1,1-dicarbonitrile is sourced from PubChem (CID 132918918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).