2,7-bis[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene

C45H42 — CID 101259666

IUPAC2,7-bis[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene
SMILESC#Cc1ccc(C#Cc2ccc3c(c2)C(CCCCCC)(CCCCCC)c2cc(C#Cc4ccc(C#C)cc4)ccc2-3)cc1
InChIInChI=1S/C45H42/c1-5-9-11-13-31-45(32-14-12-10-6-2)43-33-39(25-23-37-19-15-35(7-3)16-20-37)27-29-41(43)42-30-28-40(34-44(42)45)26-24-38-21-17-36(8-4)18-22-38/h3-4,15-22,27-30,33-34H,5-6,9-14,31-32H2,1-2H3
InChIKeyPDDKGTXXHFIFGZ-UHFFFAOYSA-N
MW582.83 g/mol
LogP10.66
Rot. Bonds10

About 2,7-bis[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene

2,7-bis[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene (PubChem CID 101259666) has the molecular formula C45H42 and a molecular weight of 582.83 g/mol. Its IUPAC name is 2,7-bis[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene.

Molecular Properties

Compound Name2,7-bis[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene
PubChem CID101259666
Molecular FormulaC45H42
Molecular Weight582.83 g/mol
Exact Mass582.33
IUPAC Name2,7-bis[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene
SMILESC#Cc1ccc(C#Cc2ccc3c(c2)C(CCCCCC)(CCCCCC)c2cc(C#Cc4ccc(C#C)cc4)ccc2-3)cc1
InChIInChI=1S/C45H42/c1-5-9-11-13-31-45(32-14-12-10-6-2)43-33-39(25-23-37-19-15-35(7-3)16-20-37)27-29-41(43)42-30-28-40(34-44(42)45)26-24-38-21-17-36(8-4)18-22-38/h3-4,15-22,27-30,33-34H,5-6,9-14,31-32H2,1-2H3
InChIKeyPDDKGTXXHFIFGZ-UHFFFAOYSA-N
XLogP10.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.83
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,7-bis(buta-1,3-diynyl)-9,9-dihexylfluorene
CID 86231954
2-[4-[4-[2-[7-[2-(7-ethynyl-9,9-dihexylfluoren-2-yl)ethynyl]-9,9-dihexylfluoren-2-yl]ethynyl]phenyl]phenyl]ethynyl-trimethylsilane
CID 23730790
2-ethynyl-9,9-dioctylfluorene
CID 18442166
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
2-(9,9-dihexadecylfluoren-2-yl)ethynyl-methylmercury
CID 177426764
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
1-[2-[7-[2-[7-[2-[9,9-diheptyl-7-(2-pyren-1-ylethynyl)fluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]pyrene
CID 23656651
4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile
CID 102272670
3-[9,9-dibutyl-7-(2-methoxyethynyl)fluoren-2-yl]prop-2-yn-1-ol
CID 70876568
2-[3,5-bis(7-ethynyl-9,9-dipropylfluoren-2-yl)phenyl]-7-ethynyl-9,9-dipropylfluorene
CID 58587187
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
2-[7-(cyanomethyl)-9,9-dipentylfluoren-2-yl]acetonitrile
CID 122384059

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene?
The IUPAC name of 2,7-bis[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene (CID 101259666) is 2,7-bis[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene.
What is the SMILES notation for 2,7-bis[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene?
The canonical SMILES for 2,7-bis[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene is C#Cc1ccc(C#Cc2ccc3c(c2)C(CCCCCC)(CCCCCC)c2cc(C#Cc4ccc(C#C)cc4)ccc2-3)cc1.
What is the InChIKey of 2,7-bis[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene?
The InChIKey is PDDKGTXXHFIFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42/c1-5-9-11-13-31-45(32-14-12-10-6-2)43-33-39(25-23-37-19-15-35(7-3)16-20-37)27-29-41(43)42-30-28-40(34-44(42)45)26-24-38-21-17-36(8-4)18-22-38/h3-4,15-22,27-30,33-34H,5-6,9-14,31-32H2,1-2H3.
What are the key properties of 2,7-bis[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene?
2,7-bis[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene has a molecular weight of 582.83 g/mol, XLogP of 10.66, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene is sourced from PubChem (CID 101259666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).