2,7-bis(buta-1,3-diynyl)-9,9-dihexylfluorene

C33H34 — CID 86231954

IUPAC2,7-bis(buta-1,3-diynyl)-9,9-dihexylfluorene
SMILESC#CC#Cc1ccc2c(c1)C(CCCCCC)(CCCCCC)c1cc(C#CC#C)ccc1-2
InChIInChI=1S/C33H34/c1-5-9-13-15-23-33(24-16-14-10-6-2)31-25-27(17-11-7-3)19-21-29(31)30-22-20-28(18-12-8-4)26-32(30)33/h3-4,19-22,25-26H,5-6,9-10,13-16,23-24H2,1-2H3
InChIKeyQNGWVJZYKXCYQC-UHFFFAOYSA-N
MW430.64 g/mol
LogP7.86
Rot. Bonds10

About 2,7-bis(buta-1,3-diynyl)-9,9-dihexylfluorene

2,7-bis(buta-1,3-diynyl)-9,9-dihexylfluorene (PubChem CID 86231954) has the molecular formula C33H34 and a molecular weight of 430.64 g/mol. Its IUPAC name is 2,7-bis(buta-1,3-diynyl)-9,9-dihexylfluorene.

Molecular Properties

Compound Name2,7-bis(buta-1,3-diynyl)-9,9-dihexylfluorene
PubChem CID86231954
Molecular FormulaC33H34
Molecular Weight430.64 g/mol
Exact Mass430.27
IUPAC Name2,7-bis(buta-1,3-diynyl)-9,9-dihexylfluorene
SMILESC#CC#Cc1ccc2c(c1)C(CCCCCC)(CCCCCC)c1cc(C#CC#C)ccc1-2
InChIInChI=1S/C33H34/c1-5-9-13-15-23-33(24-16-14-10-6-2)31-25-27(17-11-7-3)19-21-29(31)30-22-20-28(18-12-8-4)26-32(30)33/h3-4,19-22,25-26H,5-6,9-10,13-16,23-24H2,1-2H3
InChIKeyQNGWVJZYKXCYQC-UHFFFAOYSA-N
XLogP7.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 57.86
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[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene
CID 101259666
2-ethynyl-9,9-dioctylfluorene
CID 18442166
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-(9,9-dihexadecylfluoren-2-yl)ethynyl-methylmercury
CID 177426764
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
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
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
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
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
(9,9-dioctyl-7-trimethylboranuidylfluoren-2-yl)-trimethylboranuide
CID 101466054
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(buta-1,3-diynyl)-9,9-dihexylfluorene?
The IUPAC name of 2,7-bis(buta-1,3-diynyl)-9,9-dihexylfluorene (CID 86231954) is 2,7-bis(buta-1,3-diynyl)-9,9-dihexylfluorene.
What is the SMILES notation for 2,7-bis(buta-1,3-diynyl)-9,9-dihexylfluorene?
The canonical SMILES for 2,7-bis(buta-1,3-diynyl)-9,9-dihexylfluorene is C#CC#Cc1ccc2c(c1)C(CCCCCC)(CCCCCC)c1cc(C#CC#C)ccc1-2.
What is the InChIKey of 2,7-bis(buta-1,3-diynyl)-9,9-dihexylfluorene?
The InChIKey is QNGWVJZYKXCYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34/c1-5-9-13-15-23-33(24-16-14-10-6-2)31-25-27(17-11-7-3)19-21-29(31)30-22-20-28(18-12-8-4)26-32(30)33/h3-4,19-22,25-26H,5-6,9-10,13-16,23-24H2,1-2H3.
What are the key properties of 2,7-bis(buta-1,3-diynyl)-9,9-dihexylfluorene?
2,7-bis(buta-1,3-diynyl)-9,9-dihexylfluorene has a molecular weight of 430.64 g/mol, XLogP of 7.86, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(buta-1,3-diynyl)-9,9-dihexylfluorene is sourced from PubChem (CID 86231954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).