8-[4-(dimethylamino)phenyl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-(2-trimethylsilylethynyl)octa-1,5-dien-3,7-diyne-1,1,2-tricarbonitrile

C34H29N5Si — CID 102158110

IUPAC8-[4-(dimethylamino)phenyl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-(2-trimethylsilylethynyl)octa-1,5-dien-3,7-diyne-1,1,2-tricarbonitrile
SMILESCN(C)c1ccc(C#CC(C#Cc2ccc(N(C)C)cc2)=C(C#CC(C#N)=C(C#N)C#N)C#C[Si](C)(C)C)cc1
InChIInChI=1S/C34H29N5Si/c1-38(2)33-18-10-27(11-19-33)8-14-29(15-9-28-12-20-34(21-13-28)39(3)4)30(22-23-40(5,6)7)16-17-31(24-35)32(25-36)26-37/h10-13,18-21H,1-7H3
InChIKeyYRCSLYIEXMUBET-UHFFFAOYSA-N
MW535.73 g/mol
LogP5.27
Rot. Bonds2

About 8-[4-(dimethylamino)phenyl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-(2-trimethylsilylethynyl)octa-1,5-dien-3,7-diyne-1,1,2-tricarbonitrile

8-[4-(dimethylamino)phenyl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-(2-trimethylsilylethynyl)octa-1,5-dien-3,7-diyne-1,1,2-tricarbonitrile (PubChem CID 102158110) has the molecular formula C34H29N5Si and a molecular weight of 535.73 g/mol. Its IUPAC name is 8-[4-(dimethylamino)phenyl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-(2-trimethylsilylethynyl)octa-1,5-dien-3,7-diyne-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name8-[4-(dimethylamino)phenyl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-(2-trimethylsilylethynyl)octa-1,5-dien-3,7-diyne-1,1,2-tricarbonitrile
PubChem CID102158110
Molecular FormulaC34H29N5Si
Molecular Weight535.73 g/mol
Exact Mass535.22
IUPAC Name8-[4-(dimethylamino)phenyl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-(2-trimethylsilylethynyl)octa-1,5-dien-3,7-diyne-1,1,2-tricarbonitrile
SMILESCN(C)c1ccc(C#CC(C#Cc2ccc(N(C)C)cc2)=C(C#CC(C#N)=C(C#N)C#N)C#C[Si](C)(C)C)cc1
InChIInChI=1S/C34H29N5Si/c1-38(2)33-18-10-27(11-19-33)8-14-29(15-9-28-12-20-34(21-13-28)39(3)4)30(22-23-40(5,6)7)16-17-31(24-35)32(25-36)26-37/h10-13,18-21H,1-7H3
InChIKeyYRCSLYIEXMUBET-UHFFFAOYSA-N
XLogP5.27
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[3-[2-[4-(dimethylamino)phenyl]ethynyl]-4-[2-(4-nitrophenyl)ethynyl]-6-tri(propan-2-yl)silylhex-3-en-1,5-diynyl]-N,N-dimethylaniline
CID 15807635
4-[8-[2-[4-(dimethylamino)phenyl]ethynyl]-9-methyl-3-propan-2-ylidenedec-8-en-1,4,6-triynyl]-N,N-dimethylaniline
CID 101132610
2-[1-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-1,4-bis[4-(dimethylamino)phenyl]but-3-yn-2-ylidene]propanedinitrile
CID 24746181
[3-(dibromomethylidene)-5-phenylpenta-1,4-diynyl]-trimethylsilane
CID 14937077
4-(2-bromoethynyl)-N,N-dimethylaniline
CID 86205951
2-[7-[4-(dimethylamino)phenyl]hepta-2,4,6-triynylidene]propanedinitrile
CID 54769859
N,N-dimethyl-4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]aniline
CID 102353310
3-[4-(dimethylamino)phenyl]-1-pyridin-2-ylprop-2-yn-1-one
CID 102313263
4-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline
CID 101353728
4-[(E)-4-[2-[4-[di(propan-2-yl)amino]phenyl]ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]-N,N-di(propan-2-yl)aniline
CID 101419042
N,N-dimethyl-4-[3-[2-(5-nitrothiophen-2-yl)ethynyl]-6-tri(propan-2-yl)silyl-4-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]aniline
CID 15441211
2-[[4-(2-trimethylsilylethynyl)phenyl]methylidene]propanedinitrile
CID 134112108

Frequently Asked Questions

What is the IUPAC name of 8-[4-(dimethylamino)phenyl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-(2-trimethylsilylethynyl)octa-1,5-dien-3,7-diyne-1,1,2-tricarbonitrile?
The IUPAC name of 8-[4-(dimethylamino)phenyl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-(2-trimethylsilylethynyl)octa-1,5-dien-3,7-diyne-1,1,2-tricarbonitrile (CID 102158110) is 8-[4-(dimethylamino)phenyl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-(2-trimethylsilylethynyl)octa-1,5-dien-3,7-diyne-1,1,2-tricarbonitrile.
What is the SMILES notation for 8-[4-(dimethylamino)phenyl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-(2-trimethylsilylethynyl)octa-1,5-dien-3,7-diyne-1,1,2-tricarbonitrile?
The canonical SMILES for 8-[4-(dimethylamino)phenyl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-(2-trimethylsilylethynyl)octa-1,5-dien-3,7-diyne-1,1,2-tricarbonitrile is CN(C)c1ccc(C#CC(C#Cc2ccc(N(C)C)cc2)=C(C#CC(C#N)=C(C#N)C#N)C#C[Si](C)(C)C)cc1.
What is the InChIKey of 8-[4-(dimethylamino)phenyl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-(2-trimethylsilylethynyl)octa-1,5-dien-3,7-diyne-1,1,2-tricarbonitrile?
The InChIKey is YRCSLYIEXMUBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5Si/c1-38(2)33-18-10-27(11-19-33)8-14-29(15-9-28-12-20-34(21-13-28)39(3)4)30(22-23-40(5,6)7)16-17-31(24-35)32(25-36)26-37/h10-13,18-21H,1-7H3.
What are the key properties of 8-[4-(dimethylamino)phenyl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-(2-trimethylsilylethynyl)octa-1,5-dien-3,7-diyne-1,1,2-tricarbonitrile?
8-[4-(dimethylamino)phenyl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-(2-trimethylsilylethynyl)octa-1,5-dien-3,7-diyne-1,1,2-tricarbonitrile has a molecular weight of 535.73 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(dimethylamino)phenyl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-(2-trimethylsilylethynyl)octa-1,5-dien-3,7-diyne-1,1,2-tricarbonitrile is sourced from PubChem (CID 102158110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).