2-(9,9-dihexadecylfluoren-2-yl)ethynyl-methylmercury

C48H76Hg — CID 177426764

IUPAC2-(9,9-dihexadecylfluoren-2-yl)ethynyl-methylmercury
SMILESCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2ccccc2-c2ccc(C#C[Hg]C)cc21
InChIInChI=1S/C47H73.CH3.Hg/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-33-39-47(40-34-30-28-26-24-22-20-18-16-14-12-10-8-5-2)45-36-32-31-35-43(45)44-38-37-42(6-3)41-46(44)47;;/h31-32,35-38,41H,4-5,7-30,33-34,39-40H2,1-2H3;1H3;
InChIKeyAIOVHBMNVPTQKU-UHFFFAOYSA-N
MW853.73 g/mol
LogP16.14
Rot. Bonds30

About 2-(9,9-dihexadecylfluoren-2-yl)ethynyl-methylmercury

2-(9,9-dihexadecylfluoren-2-yl)ethynyl-methylmercury (PubChem CID 177426764) has the molecular formula C48H76Hg and a molecular weight of 853.73 g/mol. Its IUPAC name is 2-(9,9-dihexadecylfluoren-2-yl)ethynyl-methylmercury.

Molecular Properties

Compound Name2-(9,9-dihexadecylfluoren-2-yl)ethynyl-methylmercury
PubChem CID177426764
Molecular FormulaC48H76Hg
Molecular Weight853.73 g/mol
Exact Mass854.57
IUPAC Name2-(9,9-dihexadecylfluoren-2-yl)ethynyl-methylmercury
SMILESCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2ccccc2-c2ccc(C#C[Hg]C)cc21
InChIInChI=1S/C47H73.CH3.Hg/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-33-39-47(40-34-30-28-26-24-22-20-18-16-14-12-10-8-5-2)45-36-32-31-35-43(45)44-38-37-42(6-3)41-46(44)47;;/h31-32,35-38,41H,4-5,7-30,33-34,39-40H2,1-2H3;1H3;
InChIKeyAIOVHBMNVPTQKU-UHFFFAOYSA-N
XLogP16.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.73
LogP ≤ 516.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-ethynyl-9,9-dioctylfluorene
CID 18442166
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
2,7-bis(buta-1,3-diynyl)-9,9-dihexylfluorene
CID 86231954
2,7-bis[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene
CID 101259666
2-bromo-9,9-dihexylfluorene
CID 18674600
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
7,7,24,24-tetraoctylnonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1,3(18),4,6(14),8,10,12,15,19,21,23(31),25,27,29,32-pentadecaene
CID 101489887
9-[2-[7-(2-anthracen-9-ylethynyl)-9,9-diheptylfluoren-2-yl]ethynyl]-10-[2-[7-[2-[10-[2-[7-(2-anthracen-9-ylethynyl)-9,9-diheptylfluoren-2-yl]ethynyl]anthracen-9-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]anthracene
CID 102318982
9-[7-[2-[9,9-dibutyl-7-[2-(7-carbazol-9-yl-9,9-dihexylfluoren-2-yl)ethynyl]fluoren-2-yl]ethynyl]-9,9-dihexylfluoren-2-yl]carbazole
CID 122203380
2-ethenyl-9,9-dihexylfluorene
CID 86189845

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dihexadecylfluoren-2-yl)ethynyl-methylmercury?
The IUPAC name of 2-(9,9-dihexadecylfluoren-2-yl)ethynyl-methylmercury (CID 177426764) is 2-(9,9-dihexadecylfluoren-2-yl)ethynyl-methylmercury.
What is the SMILES notation for 2-(9,9-dihexadecylfluoren-2-yl)ethynyl-methylmercury?
The canonical SMILES for 2-(9,9-dihexadecylfluoren-2-yl)ethynyl-methylmercury is CCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCC)c2ccccc2-c2ccc(C#C[Hg]C)cc21.
What is the InChIKey of 2-(9,9-dihexadecylfluoren-2-yl)ethynyl-methylmercury?
The InChIKey is AIOVHBMNVPTQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H73.CH3.Hg/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-33-39-47(40-34-30-28-26-24-22-20-18-16-14-12-10-8-5-2)45-36-32-31-35-43(45)44-38-37-42(6-3)41-46(44)47;;/h31-32,35-38,41H,4-5,7-30,33-34,39-40H2,1-2H3;1H3;.
What are the key properties of 2-(9,9-dihexadecylfluoren-2-yl)ethynyl-methylmercury?
2-(9,9-dihexadecylfluoren-2-yl)ethynyl-methylmercury has a molecular weight of 853.73 g/mol, XLogP of 16.14, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dihexadecylfluoren-2-yl)ethynyl-methylmercury is sourced from PubChem (CID 177426764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).