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

C41H45N3O2Si — CID 15807635

IUPAC4-[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
SMILESCC(C)[Si](C#CC(C#Cc1ccc([N+](=O)[O-])cc1)=C(C#Cc1ccc(N(C)C)cc1)C#Cc1ccc(N(C)C)cc1)(C(C)C)C(C)C
InChIInChI=1S/C41H45N3O2Si/c1-31(2)47(32(3)4,33(5)6)30-29-38(22-13-36-18-27-41(28-19-36)44(45)46)37(20-11-34-14-23-39(24-15-34)42(7)8)21-12-35-16-25-40(26-17-35)43(9)10/h14-19,23-28,31-33H,1-10H3
InChIKeyPEZAQMSIQZSJLM-UHFFFAOYSA-N
MW639.92 g/mol
LogP8.70
Rot. Bonds6

About 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

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 (PubChem CID 15807635) has the molecular formula C41H45N3O2Si and a molecular weight of 639.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID15807635
Molecular FormulaC41H45N3O2Si
Molecular Weight639.92 g/mol
Exact Mass639.33
IUPAC Name4-[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
SMILESCC(C)[Si](C#CC(C#Cc1ccc([N+](=O)[O-])cc1)=C(C#Cc1ccc(N(C)C)cc1)C#Cc1ccc(N(C)C)cc1)(C(C)C)C(C)C
InChIInChI=1S/C41H45N3O2Si/c1-31(2)47(32(3)4,33(5)6)30-29-38(22-13-36-18-27-41(28-19-36)44(45)46)37(20-11-34-14-23-39(24-15-34)42(7)8)21-12-35-16-25-40(26-17-35)43(9)10/h14-19,23-28,31-33H,1-10H3
InChIKeyPEZAQMSIQZSJLM-UHFFFAOYSA-N
XLogP8.70
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.92
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline
CID 102104003
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
3-N,4-N-bis(4-nitrophenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine
CID 10963360
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
5-(4-nitrophenyl)pent-4-yn-2-ol
CID 10910665
[4-[2-(4-nitrophenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol
CID 139128225
[3-ethynyl-6-phenyl-4-(2-phenylethynyl)hex-3-en-1,5-diynyl]-tri(propan-2-yl)silane
CID 14935770
trimethyl-[2-(4-nitrophenyl)ethynyl]stannane
CID 11467485
(2R)-N-[4-(dimethylamino)phenyl]-2-(4-nitrophenyl)propanamide
CID 2111469

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[Si](C#CC(C#Cc1ccc([N+](=O)[O-])cc1)=C(C#Cc1ccc(N(C)C)cc1)C#Cc1ccc(N(C)C)cc1)(C(C)C)C(C)C.
What is the InChIKey of 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?
The InChIKey is PEZAQMSIQZSJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N3O2Si/c1-31(2)47(32(3)4,33(5)6)30-29-38(22-13-36-18-27-41(28-19-36)44(45)46)37(20-11-34-14-23-39(24-15-34)42(7)8)21-12-35-16-25-40(26-17-35)43(9)10/h14-19,23-28,31-33H,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 639.92 g/mol, XLogP of 8.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15807635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).