2-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluorene

C50H66 — CID 25099017

IUPAC2-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluorene
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3ccccc3-4)cc21
InChIInChI=1S/C50H66/c1-5-9-13-21-33-49(34-22-14-10-6-2)45-27-19-17-25-41(45)43-31-29-39(37-47(43)49)40-30-32-44-42-26-18-20-28-46(42)50(48(44)38-40,35-23-15-11-7-3)36-24-16-12-8-4/h17-20,25-32,37-38H,5-16,21-24,33-36H2,1-4H3
InChIKeyFTCUMWZMKRXDTD-UHFFFAOYSA-N
MW667.08 g/mol
LogP15.77
Rot. Bonds21

About 2-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluorene

2-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluorene (PubChem CID 25099017) has the molecular formula C50H66 and a molecular weight of 667.08 g/mol. Its IUPAC name is 2-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluorene.

Molecular Properties

Compound Name2-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluorene
PubChem CID25099017
Molecular FormulaC50H66
Molecular Weight667.08 g/mol
Exact Mass666.52
IUPAC Name2-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluorene
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3ccccc3-4)cc21
InChIInChI=1S/C50H66/c1-5-9-13-21-33-49(34-22-14-10-6-2)45-27-19-17-25-41(45)43-31-29-39(37-47(43)49)40-30-32-44-42-26-18-20-28-46(42)50(48(44)38-40,35-23-15-11-7-3)36-24-16-12-8-4/h17-20,25-32,37-38H,5-16,21-24,33-36H2,1-4H3
InChIKeyFTCUMWZMKRXDTD-UHFFFAOYSA-N
XLogP15.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.08
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluorene?
The IUPAC name of 2-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluorene (CID 25099017) is 2-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluorene.
What is the SMILES notation for 2-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluorene?
The canonical SMILES for 2-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluorene is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3ccccc3-4)cc21.
What is the InChIKey of 2-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluorene?
The InChIKey is FTCUMWZMKRXDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66/c1-5-9-13-21-33-49(34-22-14-10-6-2)45-27-19-17-25-41(45)43-31-29-39(37-47(43)49)40-30-32-44-42-26-18-20-28-46(42)50(48(44)38-40,35-23-15-11-7-3)36-24-16-12-8-4/h17-20,25-32,37-38H,5-16,21-24,33-36H2,1-4H3.
What are the key properties of 2-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluorene?
2-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluorene has a molecular weight of 667.08 g/mol, XLogP of 15.77, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluorene is sourced from PubChem (CID 25099017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).