[5-[4-[3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-2-methylphenyl]-2,3-dimethylphenyl]phosphane

C32H31P — CID 170248391

IUPAC[5-[4-[3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-2-methylphenyl]-2,3-dimethylphenyl]phosphane
SMILESCCc1cc(-c2ccc(-c3cc(C)c(C)c(P)c3)c(C)c2)ccc1C#Cc1ccc(C)cc1
InChIInChI=1S/C32H31P/c1-6-26-19-29(14-13-27(26)12-11-25-9-7-21(2)8-10-25)28-15-16-31(23(4)18-28)30-17-22(3)24(5)32(33)20-30/h7-10,13-20H,6,33H2,1-5H3
InChIKeyKCQYYHHPIVSXPU-UHFFFAOYSA-N
MW446.57 g/mol
LogP7.72
Rot. Bonds3

About [5-[4-[3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-2-methylphenyl]-2,3-dimethylphenyl]phosphane

[5-[4-[3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-2-methylphenyl]-2,3-dimethylphenyl]phosphane (PubChem CID 170248391) has the molecular formula C32H31P and a molecular weight of 446.57 g/mol. Its IUPAC name is [5-[4-[3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-2-methylphenyl]-2,3-dimethylphenyl]phosphane.

Molecular Properties

Compound Name[5-[4-[3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-2-methylphenyl]-2,3-dimethylphenyl]phosphane
PubChem CID170248391
Molecular FormulaC32H31P
Molecular Weight446.57 g/mol
Exact Mass446.22
IUPAC Name[5-[4-[3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-2-methylphenyl]-2,3-dimethylphenyl]phosphane
SMILESCCc1cc(-c2ccc(-c3cc(C)c(C)c(P)c3)c(C)c2)ccc1C#Cc1ccc(C)cc1
InChIInChI=1S/C32H31P/c1-6-26-19-29(14-13-27(26)12-11-25-9-7-21(2)8-10-25)28-15-16-31(23(4)18-28)30-17-22(3)24(5)32(33)20-30/h7-10,13-20H,6,33H2,1-5H3
InChIKeyKCQYYHHPIVSXPU-UHFFFAOYSA-N
XLogP7.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenol
CID 145059476
2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene
CID 158296087
2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 69096697
5-[4-[4-[2-(4-butylphenyl)ethynyl]-3-ethylphenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 123849859
2-ethyl-1-methyl-4-(4-methylphenyl)benzene
CID 59090118
1-(3-chloro-4-ethylphenyl)-2,4-dimethylbenzene
CID 129016588
1-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-4-fluoro-2-methylbenzene
CID 102146472
2-(2,2-difluoropropyl)-1,4-bis[2-(4-methylphenyl)ethynyl]benzene
CID 21359852
4-ethyl-2-fluoro-1-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112344
1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-2-ethylbenzene
CID 161041232
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-methylbenzene
CID 22112244
1-[4-[2-[2-ethyl-6-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]ethynyl]phenyl]-2,5-difluoro-4-methylbenzene
CID 134376168

Frequently Asked Questions

What is the IUPAC name of [5-[4-[3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-2-methylphenyl]-2,3-dimethylphenyl]phosphane?
The IUPAC name of [5-[4-[3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-2-methylphenyl]-2,3-dimethylphenyl]phosphane (CID 170248391) is [5-[4-[3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-2-methylphenyl]-2,3-dimethylphenyl]phosphane.
What is the SMILES notation for [5-[4-[3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-2-methylphenyl]-2,3-dimethylphenyl]phosphane?
The canonical SMILES for [5-[4-[3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-2-methylphenyl]-2,3-dimethylphenyl]phosphane is CCc1cc(-c2ccc(-c3cc(C)c(C)c(P)c3)c(C)c2)ccc1C#Cc1ccc(C)cc1.
What is the InChIKey of [5-[4-[3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-2-methylphenyl]-2,3-dimethylphenyl]phosphane?
The InChIKey is KCQYYHHPIVSXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31P/c1-6-26-19-29(14-13-27(26)12-11-25-9-7-21(2)8-10-25)28-15-16-31(23(4)18-28)30-17-22(3)24(5)32(33)20-30/h7-10,13-20H,6,33H2,1-5H3.
What are the key properties of [5-[4-[3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-2-methylphenyl]-2,3-dimethylphenyl]phosphane?
[5-[4-[3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-2-methylphenyl]-2,3-dimethylphenyl]phosphane has a molecular weight of 446.57 g/mol, XLogP of 7.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-2-methylphenyl]-2,3-dimethylphenyl]phosphane is sourced from PubChem (CID 170248391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).