9-(2,3,4,5-tetrahexyl-9H-fluoren-1-yl)anthracene

C51H66 — CID 141470947

IUPAC9-(2,3,4,5-tetrahexyl-9H-fluoren-1-yl)anthracene
SMILESCCCCCCc1cccc2c1-c1c(CCCCCC)c(CCCCCC)c(CCCCCC)c(-c3c4ccccc4cc4ccccc34)c1C2
InChIInChI=1S/C51H66/c1-5-9-13-17-26-38-29-25-30-41-37-47-50(48(38)41)45(34-19-15-11-7-3)44(33-18-14-10-6-2)46(35-20-16-12-8-4)51(47)49-42-31-23-21-27-39(42)36-40-28-22-24-32-43(40)49/h21-25,27-32,36H,5-20,26,33-35,37H2,1-4H3
InChIKeyRASXTHKUSFDLQT-UHFFFAOYSA-N
MW679.09 g/mol
LogP15.72
Rot. Bonds21

About 9-(2,3,4,5-tetrahexyl-9H-fluoren-1-yl)anthracene

9-(2,3,4,5-tetrahexyl-9H-fluoren-1-yl)anthracene (PubChem CID 141470947) has the molecular formula C51H66 and a molecular weight of 679.09 g/mol. Its IUPAC name is 9-(2,3,4,5-tetrahexyl-9H-fluoren-1-yl)anthracene.

Molecular Properties

Compound Name9-(2,3,4,5-tetrahexyl-9H-fluoren-1-yl)anthracene
PubChem CID141470947
Molecular FormulaC51H66
Molecular Weight679.09 g/mol
Exact Mass678.52
IUPAC Name9-(2,3,4,5-tetrahexyl-9H-fluoren-1-yl)anthracene
SMILESCCCCCCc1cccc2c1-c1c(CCCCCC)c(CCCCCC)c(CCCCCC)c(-c3c4ccccc4cc4ccccc34)c1C2
InChIInChI=1S/C51H66/c1-5-9-13-17-26-38-29-25-30-41-37-47-50(48(38)41)45(34-19-15-11-7-3)44(33-18-14-10-6-2)46(35-20-16-12-8-4)51(47)49-42-31-23-21-27-39(42)36-40-28-22-24-32-43(40)49/h21-25,27-32,36H,5-20,26,33-35,37H2,1-4H3
InChIKeyRASXTHKUSFDLQT-UHFFFAOYSA-N
XLogP15.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.09
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-tetradecylnaphthalene
CID 14402128
1,2,3-trioctylnaphthalene
CID 20513034
1-dodecylpentacene
CID 141370235
lithium;1-hexylanthracene;hydride
CID 174350658
potassium;hydride;1-octylnaphthalene
CID 173443599
3,4-dioctyl-9H-fluorene
CID 173498709
1,2-didecylnaphthalene
CID 22410831
1,2-di(icosyl)naphthalene
CID 90782201
2-(1-hexylanthracen-9-yl)thiophene
CID 141284858
2-(9H-fluoren-1-yl)-3-heptyl-4-pentylphenol
CID 150413225
2-(9H-fluoren-1-yl)-3,4-dioctylphenol
CID 151912824
CID 162312155
CID 162312155

Frequently Asked Questions

What is the IUPAC name of 9-(2,3,4,5-tetrahexyl-9H-fluoren-1-yl)anthracene?
The IUPAC name of 9-(2,3,4,5-tetrahexyl-9H-fluoren-1-yl)anthracene (CID 141470947) is 9-(2,3,4,5-tetrahexyl-9H-fluoren-1-yl)anthracene.
What is the SMILES notation for 9-(2,3,4,5-tetrahexyl-9H-fluoren-1-yl)anthracene?
The canonical SMILES for 9-(2,3,4,5-tetrahexyl-9H-fluoren-1-yl)anthracene is CCCCCCc1cccc2c1-c1c(CCCCCC)c(CCCCCC)c(CCCCCC)c(-c3c4ccccc4cc4ccccc34)c1C2.
What is the InChIKey of 9-(2,3,4,5-tetrahexyl-9H-fluoren-1-yl)anthracene?
The InChIKey is RASXTHKUSFDLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H66/c1-5-9-13-17-26-38-29-25-30-41-37-47-50(48(38)41)45(34-19-15-11-7-3)44(33-18-14-10-6-2)46(35-20-16-12-8-4)51(47)49-42-31-23-21-27-39(42)36-40-28-22-24-32-43(40)49/h21-25,27-32,36H,5-20,26,33-35,37H2,1-4H3.
What are the key properties of 9-(2,3,4,5-tetrahexyl-9H-fluoren-1-yl)anthracene?
9-(2,3,4,5-tetrahexyl-9H-fluoren-1-yl)anthracene has a molecular weight of 679.09 g/mol, XLogP of 15.72, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3,4,5-tetrahexyl-9H-fluoren-1-yl)anthracene is sourced from PubChem (CID 141470947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).