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

C40H54N2O2SSi2 — CID 15441211

IUPACN,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
SMILESCC(C)[Si](C#CC(C#C[Si](C(C)C)(C(C)C)C(C)C)=C(C#Cc1ccc(N(C)C)cc1)C#Cc1ccc([N+](=O)[O-])s1)(C(C)C)C(C)C
InChIInChI=1S/C40H54N2O2SSi2/c1-29(2)46(30(3)4,31(5)6)27-25-37(26-28-47(32(7)8,33(9)10)34(11)12)36(19-22-39-23-24-40(45-39)42(43)44)18-15-35-16-20-38(21-17-35)41(13)14/h16-17,20-21,23-24,29-34H,1-14H3
InChIKeyDSRQNLVNRDUAFK-UHFFFAOYSA-N
MW683.12 g/mol
LogP10.86
Rot. Bonds8

About 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

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 (PubChem CID 15441211) has the molecular formula C40H54N2O2SSi2 and a molecular weight of 683.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID15441211
Molecular FormulaC40H54N2O2SSi2
Molecular Weight683.12 g/mol
Exact Mass682.34
IUPAC NameN,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
SMILESCC(C)[Si](C#CC(C#C[Si](C(C)C)(C(C)C)C(C)C)=C(C#Cc1ccc(N(C)C)cc1)C#Cc1ccc([N+](=O)[O-])s1)(C(C)C)C(C)C
InChIInChI=1S/C40H54N2O2SSi2/c1-29(2)46(30(3)4,31(5)6)27-25-37(26-28-47(32(7)8,33(9)10)34(11)12)36(19-22-39-23-24-40(45-39)42(43)44)18-15-35-16-20-38(21-17-35)41(13)14/h16-17,20-21,23-24,29-34H,1-14H3
InChIKeyDSRQNLVNRDUAFK-UHFFFAOYSA-N
XLogP10.86
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.12
LogP ≤ 510.86
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[Si](C#CC(C#C[Si](C(C)C)(C(C)C)C(C)C)=C(C#Cc1ccc(N(C)C)cc1)C#Cc1ccc([N+](=O)[O-])s1)(C(C)C)C(C)C.
What is the InChIKey of 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?
The InChIKey is DSRQNLVNRDUAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N2O2SSi2/c1-29(2)46(30(3)4,31(5)6)27-25-37(26-28-47(32(7)8,33(9)10)34(11)12)36(19-22-39-23-24-40(45-39)42(43)44)18-15-35-16-20-38(21-17-35)41(13)14/h16-17,20-21,23-24,29-34H,1-14H3.
What are the key properties of 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?
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 has a molecular weight of 683.12 g/mol, XLogP of 10.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15441211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).