bis(4-[2-(4-ethynyl-2,5-dihexoxyphenyl)ethynyl]pyridine);platinum(2+)

C54H64N2O4Pt — CID 177439785

IUPACbis(4-[2-(4-ethynyl-2,5-dihexoxyphenyl)ethynyl]pyridine);platinum(2+)
SMILES[C-]#Cc1cc(OCCCCCC)c(C#Cc2ccncc2)cc1OCCCCCC.[C-]#Cc1cc(OCCCCCC)c(C#Cc2ccncc2)cc1OCCCCCC.[Pt+2]
InChIInChI=1S/2C27H32NO2.Pt/c2*1-4-7-9-11-19-29-26-22-25(14-13-23-15-17-28-18-16-23)27(21-24(26)6-3)30-20-12-10-8-5-2;/h2*15-18,21-22H,4-5,7-12,19-20H2,1-2H3;/q2*-1;+2
InChIKeyRGRXOUAEZOHHFR-UHFFFAOYSA-N
MW1000.19 g/mol
LogP12.67
Rot. Bonds24

About bis(4-[2-(4-ethynyl-2,5-dihexoxyphenyl)ethynyl]pyridine);platinum(2+)

bis(4-[2-(4-ethynyl-2,5-dihexoxyphenyl)ethynyl]pyridine);platinum(2+) (PubChem CID 177439785) has the molecular formula C54H64N2O4Pt and a molecular weight of 1000.19 g/mol. Its IUPAC name is bis(4-[2-(4-ethynyl-2,5-dihexoxyphenyl)ethynyl]pyridine);platinum(2+).

Molecular Properties

Compound Namebis(4-[2-(4-ethynyl-2,5-dihexoxyphenyl)ethynyl]pyridine);platinum(2+)
PubChem CID177439785
Molecular FormulaC54H64N2O4Pt
Molecular Weight1000.19 g/mol
Exact Mass999.45
IUPAC Namebis(4-[2-(4-ethynyl-2,5-dihexoxyphenyl)ethynyl]pyridine);platinum(2+)
SMILES[C-]#Cc1cc(OCCCCCC)c(C#Cc2ccncc2)cc1OCCCCCC.[C-]#Cc1cc(OCCCCCC)c(C#Cc2ccncc2)cc1OCCCCCC.[Pt+2]
InChIInChI=1S/2C27H32NO2.Pt/c2*1-4-7-9-11-19-29-26-22-25(14-13-23-15-17-28-18-16-23)27(21-24(26)6-3)30-20-12-10-8-5-2;/h2*15-18,21-22H,4-5,7-12,19-20H2,1-2H3;/q2*-1;+2
InChIKeyRGRXOUAEZOHHFR-UHFFFAOYSA-N
XLogP12.67
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.19
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]pyridine
CID 139089318
2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 102073656
4-[2-[4-[2-(3,4,5-tridodecoxyphenyl)ethynyl]phenyl]ethynyl]pyridine
CID 102104643
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline
CID 87442215
3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene
CID 102478784
1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene
CID 45140994
S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate
CID 101235311
2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 25231751
3-[2-[2,5-dioctoxy-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-1,10-phenanthroline
CID 11843251
cyclopentane;1-cyclopentyl-12-[4-(12-cyclopentyl-12-oxododecoxy)-2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenoxy]dodecan-1-one
CID 91005159

Frequently Asked Questions

What is the IUPAC name of bis(4-[2-(4-ethynyl-2,5-dihexoxyphenyl)ethynyl]pyridine);platinum(2+)?
The IUPAC name of bis(4-[2-(4-ethynyl-2,5-dihexoxyphenyl)ethynyl]pyridine);platinum(2+) (CID 177439785) is bis(4-[2-(4-ethynyl-2,5-dihexoxyphenyl)ethynyl]pyridine);platinum(2+).
What is the SMILES notation for bis(4-[2-(4-ethynyl-2,5-dihexoxyphenyl)ethynyl]pyridine);platinum(2+)?
The canonical SMILES for bis(4-[2-(4-ethynyl-2,5-dihexoxyphenyl)ethynyl]pyridine);platinum(2+) is [C-]#Cc1cc(OCCCCCC)c(C#Cc2ccncc2)cc1OCCCCCC.[C-]#Cc1cc(OCCCCCC)c(C#Cc2ccncc2)cc1OCCCCCC.[Pt+2].
What is the InChIKey of bis(4-[2-(4-ethynyl-2,5-dihexoxyphenyl)ethynyl]pyridine);platinum(2+)?
The InChIKey is RGRXOUAEZOHHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H32NO2.Pt/c2*1-4-7-9-11-19-29-26-22-25(14-13-23-15-17-28-18-16-23)27(21-24(26)6-3)30-20-12-10-8-5-2;/h2*15-18,21-22H,4-5,7-12,19-20H2,1-2H3;/q2*-1;+2.
What are the key properties of bis(4-[2-(4-ethynyl-2,5-dihexoxyphenyl)ethynyl]pyridine);platinum(2+)?
bis(4-[2-(4-ethynyl-2,5-dihexoxyphenyl)ethynyl]pyridine);platinum(2+) has a molecular weight of 1000.19 g/mol, XLogP of 12.67, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[2-(4-ethynyl-2,5-dihexoxyphenyl)ethynyl]pyridine);platinum(2+) is sourced from PubChem (CID 177439785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).